3D structure for 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE (DB07444)

6540255
  -OEChem-10051721023D

43 46  0     0  0  0  0  0  0999 V2000
   -2.6220    2.5425   -0.4900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8591   -1.4694   -0.1872 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4921   -0.5905    0.5216 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0691    0.7175   -0.4089 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6809   -3.8273   -1.3682 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812    0.3788    0.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1499   -0.8464    0.3829 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5409    1.3861    0.0986 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7567    0.7464    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8691    0.3159   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4954   -1.5979    0.8060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5544   -0.8948    0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5399   -2.0756    0.4765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9255   -2.0910    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0773   -2.2068   -0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5663    2.7830   -0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9807    1.4246    0.4145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    1.3585   -0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9748   -0.6344   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7822    3.4758   -0.0527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    2.8041    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -3.3792    0.3921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -3.2718   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    4.9521   -0.2732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2822   -1.1387    1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410   -2.3692    1.4375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0021   -2.9971    0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2718   -2.6471   -1.0713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303   -1.4175   -1.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3476    3.3293   -0.3140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    0.9098    0.6091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9140    3.3460    0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9438    1.1949   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4036   -3.3383    1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1719   -3.6026   -0.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9953   -4.2186    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -4.0766    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9307   -2.8353    0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    5.4183    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6443    5.4220    0.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748    5.1709   -1.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9404   -4.2614   -1.9177 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -4.5716   -1.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 19  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  5 23  1  0  0  0  0
  5 42  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 32  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07444

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC2=C(C=C1)N(CCCN)C1=C2C2=C(C(=O)NC2=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H19N3O2/c1-10-4-5-13-12(8-10)16-14(22(13)7-3-6-20)9-11(2)15-17(16)19(24)21-18(15)23/h4-5,8-9H,3,6-7,20H2,1-2H3,(H,21,23,24)

> <INCHI_KEY>
PKPNSCZPIWCHMW-UHFFFAOYSA-N

> <FORMULA>
C19H19N3O2

> <MOLECULAR_WEIGHT>
321.3731

> <EXACT_MASS>
321.147726867

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9512093735873699

> <JCHEM_AVERAGE_POLARIZABILITY>
35.92539473948116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
0.6018942966000852

> <ALOGPS_LOGS>
-4.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.294628038907744

> <JCHEM_PKA_STRONGEST_BASIC>
10.312886681698025

> <JCHEM_POLAR_SURFACE_AREA>
77.12

> <JCHEM_REFRACTIVITY>
94.52329999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-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 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE (DB07444)

Structure for 6-(3-AMINOPROPYL)-4,9-DIMETHYLPYRROLO[3,4-C]CARBAZOLE-1,3(2H,6H)-DIONE (DB07444)