3D structure for 3-[(2,4-Dichlorobenzoyl)(Isopropyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid (DB03388)

657065
  -OEChem-10051720143D

45 47  0     0  0  0  0  0  0999 V2000
   -0.7296   -1.2960    2.9070 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -5.0356   -0.9270 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2054    0.6230   -1.8880 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5106    0.5438    1.7435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198    1.1392   -3.6241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5505    1.6491   -2.1391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5874    1.4987    0.6967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8281    2.8662    1.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3787    1.1363   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2083    3.8235    0.0795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2933    3.1218    2.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    0.4492    1.0765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8039    0.8369    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3585    1.0763   -1.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7828    0.5293   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1545   -0.9144    0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596    0.1588   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3691    1.3151   -2.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3726   -1.7662    1.3745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6638   -1.3075   -0.6154 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5019   -1.1837    0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1451    1.1432    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0914   -3.0463    0.8969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828   -2.5874   -1.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -1.5425    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4750    0.7844    0.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5965   -3.4569   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182   -0.5585    0.3883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9134    3.0246    1.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4347    4.8567    0.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1166    3.7523    0.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202    3.6937   -0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7355    2.4285    3.2164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5299    4.1406    2.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2061    2.9995    2.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9706    0.8513    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3005   -0.6528   -1.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447   -1.9631    0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8944    2.1947   -0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -3.7255    1.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7875   -2.8956   -2.0534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0990   -2.5879    0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2433    1.5504    0.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8536   -0.8378    0.5599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    1.3076   -4.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  2  0  0  0  0
  5 18  1  0  0  0  0
  5 45  1  0  0  0  0
  6 18  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 36  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 37  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 26  2  0  0  0  0
 22 39  1  0  0  0  0
 23 27  2  0  0  0  0
 23 40  1  0  0  0  0
 24 27  1  0  0  0  0
 24 41  1  0  0  0  0
 25 28  2  0  0  0  0
 25 42  1  0  0  0  0
 26 28  1  0  0  0  0
 26 43  1  0  0  0  0
 28 44  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03388

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)N(C(=O)C1=C(Cl)C=C(Cl)C=C1)C1=C(SC(=C1)C1=CC=CC=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H17Cl2NO3S/c1-12(2)24(20(25)15-9-8-14(22)10-16(15)23)17-11-18(28-19(17)21(26)27)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,26,27)

> <INCHI_KEY>
UKNZREOUDLFUFF-UHFFFAOYSA-N

> <FORMULA>
C21H17Cl2NO3S

> <MOLECULAR_WEIGHT>
434.336

> <EXACT_MASS>
433.030619519

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996383698583994

> <JCHEM_AVERAGE_POLARIZABILITY>
42.65070609127519

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-phenyl-3-[N-(propan-2-yl)2,4-dichlorobenzamido]thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
5.37

> <JCHEM_LOGP>
6.125064752

> <ALOGPS_LOGS>
-6.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5584217348846527

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2426556711896426

> <JCHEM_POLAR_SURFACE_AREA>
57.61000000000001

> <JCHEM_REFRACTIVITY>
112.55080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.76e-04 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 3-[(2,4-Dichlorobenzoyl)(Isopropyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid (DB03388)

Structure for 3-[(2,4-Dichlorobenzoyl)(Isopropyl)Amino]-5-Phenylthiophene-2-Carboxylic Acid (DB03388)