Showing metabocard for Penicibenzoxepinol (MMDBc0018223)

Record Information
Version2.0
StatusDetected and Quantified
Creation Date2021-05-15 08:27:28 UTC
Update Date2025-10-07 16:06:48 UTC
Metabolite IDMMDBc0018223
Metabolite Identification
Common NamePenicibenzoxepinol
DescriptionPenicibenzoxepinol is a benzoxepin derivative, classified within the chemical class of phenolic compounds. There is limited literature available on this metabolite, indicating that further research may be necessary to fully understand its properties and potential applications.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007f8dd08d33e8>


  Mrv1652305152110272D          

 12 13  0  0  0  0            999 V2000
    1.5575    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f8dd08d33e8>

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3D SDF for #<Metabolite:0x00007f8dd08d33e8>

  Mrv1652305152110272D          

 12 13  0  0  0  0            999 V2000
    1.5575    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    0.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5575   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7938   -0.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315   -1.1960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865    0.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9865   -0.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720   -1.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4358   -1.0124    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0018223

> <DATABASE_NAME>
MIME

> <SMILES>
OC1=CC=CC2=C1COCC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O2/c11-10-5-1-3-8-4-2-6-12-7-9(8)10/h1-5,11H,6-7H2

> <INCHI_KEY>
LTOWGKVKEKOJKP-UHFFFAOYSA-N

> <FORMULA>
C10H10O2

> <MOLECULAR_WEIGHT>
162.188

> <EXACT_MASS>
162.068079562

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
17.054302663884556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3-dihydro-2-benzoxepin-9-ol

> <ALOGPS_LOGP>
1.77

> <JCHEM_LOGP>
1.906600205333333

> <ALOGPS_LOGS>
-1.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.021339206706903

> <JCHEM_PKA_STRONGEST_BASIC>
-4.182435994701813

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
48.479200000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-dihydro-2-benzoxepin-9-ol

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for #<Metabolite:0x00007f8dd08d33e8>
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PDB for #<Metabolite:0x00007f8dd08d33e8>
HEADER    PROTEIN                                 15-MAY-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-MAY-21         0                                  
HETATM    1  C   UNK     0       2.907   0.268   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.280   0.885   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.241   1.038   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.779   1.228   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.907  -1.272   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.948  -0.502   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.779  -2.233   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.575   0.268   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.575  -1.272   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.241  -2.042   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.241  -3.582   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       8.280  -1.890   0.000  0.00  0.00           O+0
CONECT    1    3    5                                                       
CONECT    2    4    6                                                       
CONECT    3    1    8                                                       
CONECT    4    2    8                                                       
CONECT    5    1   10                                                       
CONECT    6    2   12                                                       
CONECT    7    9   12                                                       
CONECT    8    3    4    9                                                  
CONECT    9    7    8   10                                                  
CONECT   10    5    9   11                                                  
CONECT   11   10                                                            
CONECT   12    6    7                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   26    0
END

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3D PDB for #<Metabolite:0x00007f8dd08d33e8>
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SMILES for #<Metabolite:0x00007f8dd08d33e8>
OC1=CC=CC2=C1COCC=C2
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INCHI for #<Metabolite:0x00007f8dd08d33e8>
InChI=1S/C10H10O2/c11-10-5-1-3-8-4-2-6-12-7-9(8)10/h1-5,11H,6-7H2
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SynonymsNot Available
Molecular FormulaC10H10O2
Average Mass162.188
Monoisotopic Mass162.068079562
IUPAC Name1,3-dihydro-2-benzoxepin-9-ol
Traditional Name1,3-dihydro-2-benzoxepin-9-ol
CAS Registry NumberNot Available
SMILES
OC1=CC=CC2=C1COCC=C2
InChI Identifier
InChI=1S/C10H10O2/c11-10-5-1-3-8-4-2-6-12-7-9(8)10/h1-5,11H,6-7H2
InChI KeyLTOWGKVKEKOJKP-UHFFFAOYSA-N