3D structure for 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE (DB04608)

4369491
  -OEChem-10051720383D

37 41  0     0  0  0  0  0  0999 V2000
    1.6261    3.0033   -0.0012 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9241    2.3198    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1191    0.8588    0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6195   -2.2656   -0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044    3.0356   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1976   -0.0700   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3073    1.0106   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6031   -1.3418   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6191   -0.2677   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724    0.8101   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -0.4420   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -1.6468   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7941   -1.5505   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5423    2.4538   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7247    2.1182    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7476    0.5815    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0764   -0.6477   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1265   -2.2121   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359    0.0317    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2207   -1.3463    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7665   -0.7472    1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7682   -0.7475   -1.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1471   -0.9461    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -0.9464   -1.2066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8383   -1.0457    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -2.5641   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -3.2670   -0.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6285    1.6592    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8532    4.0385   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2682   -3.2879   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2256   -1.7615    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2432   -0.6711    2.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2462   -0.6717   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6841   -1.0232    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6871   -1.0237   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9133   -1.2004    0.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8125    1.7819    0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 19  1  0  0  0  0
  3 37  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 27  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 20 31  1  0  0  0  0
 21 23  1  0  0  0  0
 21 32  1  0  0  0  0
 22 24  2  0  0  0  0
 22 33  1  0  0  0  0
 23 25  2  0  0  0  0
 23 34  1  0  0  0  0
 24 25  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04608

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IAUZTOZLTFSMIE-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
OC1=CC2=C(NC3=CC(=C4C(=O)NC(=O)C4=C23)C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H12N2O3/c23-11-6-7-14-13(8-11)16-15(21-14)9-12(10-4-2-1-3-5-10)17-18(16)20(25)22-19(17)24/h1-9,21,23H,(H,22,24,25)

> <INCHI_KEY>
IAUZTOZLTFSMIE-UHFFFAOYSA-N

> <FORMULA>
C20H12N2O3

> <MOLECULAR_WEIGHT>
328.3209

> <EXACT_MASS>
328.08479226

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07271320717046505

> <JCHEM_AVERAGE_POLARIZABILITY>
34.45893639389994

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-4-phenyl-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.1547229519999997

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.422818878762422

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.133428764709448

> <JCHEM_PKA_STRONGEST_BASIC>
-5.550608336930486

> <JCHEM_POLAR_SURFACE_AREA>
82.19

> <JCHEM_REFRACTIVITY>
93.84610000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.68e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE (DB04608)

Structure for 9-HYDROXY-4-PHENYL-6H-PYRROLO[3,4-C]CARBAZOLE-1,3-DIONE (DB04608)