3D structure for 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE (DB07006)

10364585
  -OEChem-10051720543D

51 55  0     0  0  0  0  0  0999 V2000
    1.2796    3.8401    0.5619 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601    2.7110    0.1305 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9841    2.2214    0.3748 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -5.8308    1.1377 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410   -0.7413    1.7977 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8726   -1.2654   -0.5981 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378    3.6324    0.4244 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2038    0.8184   -0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -0.4747   -0.4577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6375    0.7724   -0.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0188   -0.5405   -0.3847 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1970    1.7741    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1499    1.4384   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8425   -2.6770   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5759    0.1667   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -0.8200   -0.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7762   -3.5935    0.2940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6612    1.7104    0.1635 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2661    3.1965    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553   -0.9571   -0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9464    2.6388    0.1598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9736   -0.1792   -0.5333 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0028    1.3095    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3430   -0.0065   -0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6843   -5.0716   -0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7130   -0.6209    0.5658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5874   -0.0676   -1.7826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0603   -0.9498    0.4163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9347   -0.3965   -1.9321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6712   -0.8376   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773   -1.2001    2.8572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7278   -2.9069   -1.5306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9857   -2.8542   -1.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8953   -1.8394   -0.8311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155   -3.3211    0.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -3.4305    0.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4204    2.7421    0.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6320   -1.9825   -0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    4.5887    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3879   -0.3062   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5563   -5.3885   -0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -5.2890   -0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    0.2751   -2.6510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6976   -1.2991    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4105   -0.3088   -2.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5747    3.0841    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7202   -1.0933   -0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8560   -5.5639    1.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3334   -2.2206    2.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946   -0.4997    3.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3599   -1.2349    3.7611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 21  2  0  0  0  0
  3 23  1  0  0  0  0
  3 46  1  0  0  0  0
  4 25  1  0  0  0  0
  4 48  1  0  0  0  0
  5 26  1  0  0  0  0
  5 31  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  1  0  0  0  0
  7 39  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  2  0  0  0  0
 15 22  1  0  0  0  0
 16 34  1  0  0  0  0
 17 25  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 23  2  0  0  0  0
 18 37  1  0  0  0  0
 20 24  2  0  0  0  0
 20 38  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  2  0  0  0  0
 23 24  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 43  1  0  0  0  0
 28 30  1  0  0  0  0
 28 44  1  0  0  0  0
 29 30  2  0  0  0  0
 29 45  1  0  0  0  0
 30 47  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07006

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=CC=C1C1=CC2=C(C3=C(C=CC(O)=C3)N2CCCO)C2=C1C(=O)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H20N2O5/c1-31-19-6-3-2-5-14(19)15-12-18-20(22-21(15)23(29)25-24(22)30)16-11-13(28)7-8-17(16)26(18)9-4-10-27/h2-3,5-8,11-12,27-28H,4,9-10H2,1H3,(H,25,29,30)

> <INCHI_KEY>
AOGOZJCRIFBTTN-UHFFFAOYSA-N

> <FORMULA>
C24H20N2O5

> <MOLECULAR_WEIGHT>
416.426

> <EXACT_MASS>
416.13722176

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.07719038868218714

> <JCHEM_AVERAGE_POLARIZABILITY>
44.0747574143504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
9-hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)-1H,2H,3H,6H-pyrrolo[3,4-c]carbazole-1,3-dione

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.5905854790000005

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.421806588119301

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.103705167574322

> <JCHEM_PKA_STRONGEST_BASIC>
-2.39502556196983

> <JCHEM_POLAR_SURFACE_AREA>
100.79

> <JCHEM_REFRACTIVITY>
116.36369999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-02 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-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE (DB07006)

Structure for 9-HYDROXY-6-(3-HYDROXYPROPYL)-4-(2-METHOXYPHENYL)PYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE (DB07006)