3D structure for (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE (DB07792)

11987874
  -OEChem-10051721093D

49 52  0     1  0  0  0  0  0999 V2000
   -9.2344   -1.2828    0.8498 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.3667   -0.0958   -1.1649 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -1.5706    0.9649 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    1.1007   -1.9397 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4840   -1.9089   -0.9505 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3035   -1.1188   -1.7420 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928   -0.1912    0.8632 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    0.3228    0.1307 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6226    0.4622   -1.4261 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1682   -2.3522    0.5885 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    0.5928   -0.0448 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4829    1.9828    0.4521 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9661    2.1896    0.3649 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8359    1.1100    0.5983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9317   -0.4863    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1836   -1.2407    1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4785    3.4748    0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2195    1.3511    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2137    0.6040   -0.8586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8530    3.6928    0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7224    2.6317    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6026    0.2412   -0.5433 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9402   -1.8457    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0499   -0.3371    0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4151   -0.4622    0.3903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7455    0.0138   -0.8171 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0768   -3.0298   -0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4736   -0.9639    1.1429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6431   -0.8269    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0383   -2.0576   -0.9674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3811    0.5022   -1.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474    2.7338   -0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1718    2.1176    1.4962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5588   -0.0727    1.0188 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8465   -0.8414    2.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6047   -2.0475    1.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8062    4.3137   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479    0.5684    0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447    4.6890   -0.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7957    2.7992    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4906   -0.6311    1.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5512    0.8769   -2.3463 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4556   -2.2527    1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4857   -3.5503   -1.0697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6266   -3.7723    0.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4252   -1.3916    2.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6315   -1.5099   -0.2278 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7218   -2.5901   -1.6349 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145   -0.5491   -1.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 26  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5 23  2  0  0  0  0
  6 30  1  0  0  0  0
  6 49  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 34  1  0  0  0  0
  9 22  1  0  0  0  0
  9 26  1  0  0  0  0
  9 42  1  0  0  0  0
 10 23  1  0  0  0  0
 10 27  1  0  0  0  0
 10 43  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 16 23  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 26  2  0  0  0  0
 25 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 29  2  0  0  0  0
 28 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07792

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H19ClN4O4S/c21-16-9-12-8-13(24-19(12)30-16)18(28)23-14-7-11-3-1-2-4-15(11)25(20(14)29)10-17(27)22-5-6-26/h1-4,8-9,14,24,26H,5-7,10H2,(H,22,27)(H,23,28)/t14-/m0/s1

> <INCHI_KEY>
VUKPNWLGSLOHIF-AWEZNQCLSA-N

> <FORMULA>
C20H19ClN4O4S

> <MOLECULAR_WEIGHT>
446.907

> <EXACT_MASS>
446.081553513

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00011439345491483054

> <JCHEM_AVERAGE_POLARIZABILITY>
45.47565603204657

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-chloro-N-[(3S)-1-{[(2-hydroxyethyl)carbamoyl]methyl}-2-oxo-1,2,3,4-tetrahydroquinolin-3-yl]-6H-thieno[2,3-b]pyrrole-5-carboxamide

> <ALOGPS_LOGP>
1.81

> <JCHEM_LOGP>
1.2049222263333337

> <ALOGPS_LOGS>
-4.80

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.763038415072458

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.942334090493242

> <JCHEM_PKA_STRONGEST_BASIC>
-1.842819185387088

> <JCHEM_POLAR_SURFACE_AREA>
114.53

> <JCHEM_REFRACTIVITY>
110.62059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e-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 (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE (DB07792)

Structure for (S)-2-CHLORO-N-(1-(2-(2-HYDROXYETHYLAMINO)-2-OXOETHYL)-2-OXO-1,2,3,4-TETRAHYDROQUINOLIN-3-YL)-6H-THIENO[2,3-B]PYRROLE-5-CARBOXAMIDE (DB07792)