3D structure for 5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID (DB07289)

17758920
  -OEChem-10051720593D

44 46  0     0  0  0  0  0  0999 V2000
   -1.7627   -0.2062    2.4589 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794    1.0448   -1.7747 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1115   -1.0607    0.3645 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0510   -0.9412   -2.0954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9111    0.2091   -3.6771 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3177   -0.7184    1.9431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1459   -2.5808    1.3550 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297    0.8520    0.3077 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0987    1.5813    0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5036    1.5396    0.4228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    0.9216   -0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3110    0.9009    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8221   -0.4998   -0.1499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789    2.9003    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912    0.1740    0.6220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4839    2.8585    0.8764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2513   -0.9666   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1091   -0.3041   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2715    3.5389    0.9901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    0.0963   -1.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0585   -0.7900   -1.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7699   -1.5765    1.0123 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3842   -1.2229   -1.2352 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0958   -2.0096    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9866   -0.1721   -2.4952 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9030   -1.8329   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2445   -0.3711    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2520   -1.3646    1.4067 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2979   -0.1260   -0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -1.1711    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4322   -0.5954   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5701    1.3608    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    3.4450    0.7457 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4062    3.3675    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2561    4.5657    1.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6668   -0.3146   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1520   -1.7183    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0129   -1.0848   -2.1100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998   -2.4839    1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9353   -2.1698   -0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275    0.2579    1.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7151    0.2435    0.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6715   -1.1126   -2.8357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919   -1.3443    2.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 43  1  0  0  0  0
  5 25  2  0  0  0  0
  6 28  1  0  0  0  0
  6 44  1  0  0  0  0
  7 28  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  2  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  2  0  0  0  0
 14 33  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 25  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 26  2  0  0  0  0
 23 38  1  0  0  0  0
 24 26  1  0  0  0  0
 24 39  1  0  0  0  0
 26 40  1  0  0  0  0
 27 28  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07289

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)COC1=C(SC(=C1Br)C1=CC=CC(NCC2=CC=CC=C2)=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16BrNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-7-4-8-14(9-13)22-10-12-5-2-1-3-6-12/h1-9,22H,10-11H2,(H,23,24)(H,25,26)

> <INCHI_KEY>
XEQPGVUGYAUMSA-UHFFFAOYSA-N

> <FORMULA>
C20H16BrNO5S

> <MOLECULAR_WEIGHT>
462.314

> <EXACT_MASS>
460.993255964

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9983789676847565

> <JCHEM_AVERAGE_POLARIZABILITY>
42.937225213396914

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[3-(benzylamino)phenyl]-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid

> <ALOGPS_LOGP>
4.30

> <JCHEM_LOGP>
3.6152820061645055

> <ALOGPS_LOGS>
-5.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.499815852284124

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9338612692654196

> <JCHEM_PKA_STRONGEST_BASIC>
3.5846866734439353

> <JCHEM_POLAR_SURFACE_AREA>
95.86000000000001

> <JCHEM_REFRACTIVITY>
110.10140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.68e-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 5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID (DB07289)

Structure for 5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID (DB07289)