3D structure for 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID (DB07323)

6102686
  -OEChem-10051721003D

55 57  0     0  0  0  0  0  0999 V2000
    0.7946   -1.7020   -0.8661 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1388    4.0106   -1.2498 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5410    0.2698    2.8630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7856    1.5705    1.1589 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9941   -2.4135   -0.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1292   -2.0532   -2.1059 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -1.7276    0.4363 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0262   -0.8794    0.7182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5282    1.7373    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2187    1.3094    1.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4557    0.5408    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    0.0714    0.4292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8230   -0.4993   -0.7042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -0.8021   -0.3633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2772   -0.2430    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -1.9528   -0.8981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6967   -1.3951    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4502   -2.2483   -0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4657    0.6237    1.5538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2198    0.0141   -0.9484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9752    0.6148    0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7681    0.7355   -2.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2872    1.9705   -0.0560 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4627   -0.1174    1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    2.0912   -2.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8396    2.7086   -1.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6539   -0.7483    1.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6669   -0.7848    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9927   -0.9732   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3317    0.2718    1.5688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0125    2.5085    0.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3239    2.1841   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5239    2.1542    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    1.1088    2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6605    0.0942    1.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4178    0.8628   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4191   -1.4186   -0.6586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8567   -0.1337   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3629   -2.6289   -1.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0237   -3.1611   -1.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0194   -1.4375    1.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711    0.2865   -2.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9940    0.8534    3.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776    2.4690    0.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7864   -0.1512    2.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7307    2.6668   -2.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8640   -1.2993    2.2160 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5730    0.0805   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4716   -1.6818   -0.4029 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9768   -0.0867   -1.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0083   -1.0956    0.0159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7893   -1.8539   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3707    0.2210    1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2014    1.2237    1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7206    0.2900    2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  1  0  0  0  0
  3 43  1  0  0  0  0
  4 19  2  0  0  0  0
  7 17  1  0  0  0  0
  7 41  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  2  0  0  0  0
 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 27  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 27 28  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07323

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CN(C)C\C=C/C1=CC(F)=CC=C1S(=O)(=O)NC1=CC=C2CCCCC2=C1C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H25FN2O4S/c1-25(2)13-5-7-16-14-17(23)10-12-20(16)30(28,29)24-19-11-9-15-6-3-4-8-18(15)21(19)22(26)27/h5,7,9-12,14,24H,3-4,6,8,13H2,1-2H3,(H,26,27)/b7-5-

> <INCHI_KEY>
CTZLIARLNXSXGL-ALCCZGGFSA-N

> <FORMULA>
C22H25FN2O4S

> <MOLECULAR_WEIGHT>
432.508

> <EXACT_MASS>
432.151906193

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.1836725089067337

> <JCHEM_AVERAGE_POLARIZABILITY>
45.14178154385218

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{2-[(1Z)-3-(dimethylamino)prop-1-en-1-yl]-4-fluorobenzenesulfonamido}-5,6,7,8-tetrahydronaphthalene-1-carboxylic acid

> <ALOGPS_LOGP>
3.54

> <JCHEM_LOGP>
1.541454885467736

> <ALOGPS_LOGS>
-4.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
7.708141845661802

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.069864367203401

> <JCHEM_PKA_STRONGEST_BASIC>
8.66968453495342

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
116.7063

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.56e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

Viewer powered by 3dmol.js

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-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID (DB07323)

Structure for 2-[({2-[(1Z)-3-(DIMETHYLAMINO)PROP-1-ENYL]-4-FLUOROPHENYL}SULFONYL)AMINO]-5,6,7,8-TETRAHYDRONAPHTHALENE-1-CARBOXYLIC ACID (DB07323)