3D structure for 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID (DB07890)

444721
  -OEChem-10051721103D

29 29  0     0  0  0  0  0  0999 V2000
   -1.4936    1.3207    0.9516 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8997   -0.3311   -0.2707 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9768    1.9755   -0.7135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6840   -1.9369   -0.1384 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1277   -0.1054    0.7692 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2733    0.0624   -1.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    1.3836    0.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0302    0.5799    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355    0.7747   -0.1373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    0.2089    0.4078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8619    0.6661   -0.3509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5180    0.3649    0.5382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -1.1372    0.7592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8541   -0.2251   -0.7593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -2.0286    0.3507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7688   -1.5725   -0.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    1.4416    1.5945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1232    2.4118    0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0895   -0.4508    0.5220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1875    0.5506   -0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4237    0.6804   -1.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5308    0.4646    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8766   -1.5168    1.3600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6964    0.1229   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264   -3.0772    0.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5415   -2.2664   -0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2113    2.4581   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938   -2.2873    0.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0252   -0.4046    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2 12  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  5 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07890

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=C(SCC\C=C\P(O)(O)=O)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13O4PS/c11-9-5-1-2-6-10(9)16-8-4-3-7-15(12,13)14/h1-3,5-7,11H,4,8H2,(H2,12,13,14)/b7-3+

> <INCHI_KEY>
GHNIEXOPSISMGX-XVNBXDOJSA-N

> <FORMULA>
C10H13O4PS

> <MOLECULAR_WEIGHT>
260.247

> <EXACT_MASS>
260.027216106

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0546524301909987

> <JCHEM_AVERAGE_POLARIZABILITY>
25.21146578713025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1E)-4-[(2-hydroxyphenyl)sulfanyl]but-1-en-1-yl]phosphonic acid

> <ALOGPS_LOGP>
1.24

> <JCHEM_LOGP>
1.4859379400000003

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.54047350187284

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.6225473960148094

> <JCHEM_PKA_STRONGEST_BASIC>
-5.836179668333695

> <JCHEM_POLAR_SURFACE_AREA>
77.76

> <JCHEM_REFRACTIVITY>
66.1239

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 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 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID (DB07890)

Structure for 4-(2-HYDROXYPHENYLTHIO)-1-BUTENYLPHOSPHONIC ACID (DB07890)