3D structure for 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE (DB07066)

15991547
  -OEChem-10051720553D

35 38  0     1  0  0  0  0  0999 V2000
   -7.8640   -0.5912   -1.0411 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.8963    1.1059    0.4436 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4691   -2.5803    0.7591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4163    1.5728    1.4780 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.2556    0.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5398   -1.6916    0.3453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    1.2315    0.8729 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6058   -0.1826    0.4425 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3003    0.6917   -0.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    0.5888   -0.4631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3626   -0.6155   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1663   -1.6010    0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7158    0.6423    0.7344 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6265    1.6405   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442    0.4156    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7506   -0.7707   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9951   -0.3326   -0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2772    0.7396    0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6285   -0.5781   -0.3923 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0133    1.4923   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5740    0.2882   -0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0939   -0.9530   -0.9684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2411   -0.2571   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7618    0.2453    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9760    1.7327   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232    0.3805   -1.6105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1272   -0.9919   -0.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9835   -2.5903    0.5129 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2027    2.5759   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1999   -1.7056    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011   -1.3683   -0.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0070    2.0363    1.4760 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570    2.3126   -1.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6537    0.1734   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0870   -1.8259   -1.6077 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 18  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 27  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 16  2  0  0  0  0
 13 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07066

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@]1(CC2=C(NC1=O)C=CC=C2)NC(=O)C1=CC2=C(N1)SC(Cl)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C16H12ClN3O2S/c17-13-7-9-6-12(20-16(9)23-13)15(22)19-11-5-8-3-1-2-4-10(8)18-14(11)21/h1-4,6-7,11,20H,5H2,(H,18,21)(H,19,22)/t11-/m1/s1

> <INCHI_KEY>
LJAHIGGEXIWVJG-LLVKDONJSA-N

> <FORMULA>
C16H12ClN3O2S

> <MOLECULAR_WEIGHT>
345.803

> <EXACT_MASS>
345.03387504

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00011592788893184429

> <JCHEM_AVERAGE_POLARIZABILITY>
35.09856393738285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[(3R)-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
3.136241409333333

> <ALOGPS_LOGS>
-4.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.025256011140334

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.939402149075557

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8438196254279573

> <JCHEM_POLAR_SURFACE_AREA>
73.99000000000001

> <JCHEM_REFRACTIVITY>
88.4089

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.60e-03 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 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE (DB07066)

Structure for 2-CHLORO-N-[(3R)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL]-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE (DB07066)