3D structure for [(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID (DB07680)

16122567
  -OEChem-10051721073D

43 46  0     1  0  0  0  0  0999 V2000
    4.1578    3.3809    2.5954 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2405   -0.3915   -2.3499 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3476   -2.9414    0.1817 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.6445   -3.4086    1.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8935   -3.3391    0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7040   -3.3896   -1.0800 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0560    0.4150   -0.8775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0102   -0.9690    0.7001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3889   -1.1375    0.3681 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5344   -0.6279   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3573    0.4878   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0823   -0.4627   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3444    0.7306   -1.0447 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9048   -1.1902   -1.6547 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3102    1.3279    1.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3509   -0.5927    0.6105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    1.7790   -0.8970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0829    0.7909   -0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7377    0.4007   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2306    2.3687    1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0495    0.1645    0.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2011    2.5901    0.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -1.2092    1.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6424   -0.8340    1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4898    1.7892   -1.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3948    0.5548    0.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8305    2.1647   -1.3798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7813    1.5488   -0.5713 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769   -0.9291    1.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4661   -2.0166   -2.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8096   -1.6965    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5510    1.1652    1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0369    1.9596   -1.6487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0411    0.9109   -0.9413 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9199    3.3987    0.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0140   -1.9850    2.1238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3685   -1.3293    1.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4740   -4.3629    1.7000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1597   -4.2798    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7650    2.2851   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1549    0.0868    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1321    2.9382   -2.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8249    1.8416   -0.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 38  1  0  0  0  0
  5 39  1  0  0  0  0
  7 12  2  0  0  0  0
  8 12  1  0  0  0  0
  8 16  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 30  1  0  0  0  0
 15 20  2  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 23  1  0  0  0  0
 17 22  2  0  0  0  0
 17 33  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 26  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  1  0  0  0  0
 26 41  1  0  0  0  0
 27 28  2  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07680

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@](C(=O)NC1=CC=C2C=CC=CC2=C1)(C1=CSC2=C1C=C(Cl)C=C2)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H15ClNO4PS/c21-14-6-8-18-16(10-14)17(11-28-18)19(27(24,25)26)20(23)22-15-7-5-12-3-1-2-4-13(12)9-15/h1-11,19H,(H,22,23)(H2,24,25,26)/t19-/m0/s1

> <INCHI_KEY>
HUJXISJLAPAFBO-IBGZPJMESA-N

> <FORMULA>
C20H15ClNO4PS

> <MOLECULAR_WEIGHT>
431.829

> <EXACT_MASS>
431.014792882

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1501796697681002

> <JCHEM_AVERAGE_POLARIZABILITY>
40.15177386984459

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(S)-(5-chloro-1-benzothiophen-3-yl)[(naphthalen-2-yl)carbamoyl]methyl]phosphonic acid

> <ALOGPS_LOGP>
3.25

> <JCHEM_LOGP>
4.2114252316666665

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.053734294383746

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.52461483897986

> <JCHEM_PKA_STRONGEST_BASIC>
-9.187065291524021

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
110.86430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.15e-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 [(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID (DB07680)

Structure for [(1S)-1-(5-CHLORO-1-BENZOTHIEN-3-YL)-2-(2-NAPHTHYLAMINO)-2-OXOETHYL]PHOSPHONIC ACID (DB07680)