3D structure for 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione (DB07257)

11602832
  -OEChem-10051720593D

40 43  0     0  0  0  0  0  0999 V2000
    2.4156   -0.4436   -2.6332 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4373    2.7611    0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1578    2.5513    0.0883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1863   -0.3638   -1.5872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -2.4351    0.3794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    3.0412    0.2116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6946   -0.2199    0.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -1.4398    0.3149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    0.9303    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0795   -0.5187    0.4210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4746    0.8606    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1527   -0.3390    0.1800 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4050   -1.5239    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2072   -1.8891    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075    0.4322    0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3006    2.3347    0.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9867    2.2303    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5947   -0.4149    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6809   -3.8563    0.3810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7542    0.8111   -0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649   -0.4665   -1.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3258   -0.4358    1.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6575   -0.5387   -1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7185   -0.5081    1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3844   -0.5596    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8933   -2.4950    0.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0870   -2.5167    0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9762    1.3152    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0255   -0.0558    1.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0777    4.0540    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6212   -4.4105    0.4398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1601   -4.1087   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0601   -4.0877    1.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9840    1.2897   -1.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027    1.4962   -0.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8257   -0.3958    2.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1925   -0.5793   -2.1063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844   -0.5240    2.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8914   -0.7665   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687   -0.6158    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 20  1  0  0  0  0
  4 39  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 12 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07257

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN1C=C(CCO)C2=C1C=C(C1=C2C(=O)NC1=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C19H15ClN2O3/c1-22-9-10(6-7-23)15-14(22)8-12(11-4-2-3-5-13(11)20)16-17(15)19(25)21-18(16)24/h2-5,8-9,23H,6-7H2,1H3,(H,21,24,25)

> <INCHI_KEY>
WHMQZCPGFZBLBG-UHFFFAOYSA-N

> <FORMULA>
C19H15ClN2O3

> <MOLECULAR_WEIGHT>
354.787

> <EXACT_MASS>
354.077120063

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.08022154165144976

> <JCHEM_AVERAGE_POLARIZABILITY>
36.26242056795293

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methyl-1H,2H,3H,6H-pyrrolo[3,4-e]indole-1,3-dione

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.788442573

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.794409989783436

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.059477511948321

> <JCHEM_PKA_STRONGEST_BASIC>
-2.464233747445572

> <JCHEM_POLAR_SURFACE_AREA>
71.33000000000001

> <JCHEM_REFRACTIVITY>
96.8099

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione (DB07257)

Structure for 4-(2-chlorophenyl)-8-(2-hydroxyethyl)-6-methylpyrrolo[3,4-e]indole-1,3(2H,6H)-dione (DB07257)