3D structure for 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID (DB07925)

9543426
  -OEChem-10051721113D

32 32  0     1  0  0  0  0  0999 V2000
   -1.4649   -1.1757   -0.9984 S   0  0  2  0  0  0  0  0  0  0  0  0
    5.1595    0.3388    0.3725 P   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    1.8542   -0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248   -0.2422   -0.4359 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1830    0.1553    1.8495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4511   -2.5772   -0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9172    1.3640   -1.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4061    0.0052    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2560   -0.7578   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7690   -0.4813   -0.4381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1178   -0.2806   -0.1671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8286   -0.3328   -0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817    0.8254   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -0.8620    1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4354    1.4602   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3740   -0.2274    1.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9315    0.9338    1.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0772   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426   -0.1085    1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350   -0.6495   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3625   -1.8289   -0.4128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8592   -0.3280   -1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8648   -1.5572   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2342    0.7853   -0.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231   -0.4211    0.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9006   -1.7611    1.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6592    2.5298    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    0.0322   -0.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8744    2.3654   -0.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7595   -0.6362    2.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7517    1.4283    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1941    0.8359   -2.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07925

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=CC=C1[S@](=O)CCCCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H15O5PS/c11-9-5-1-2-6-10(9)17(15)8-4-3-7-16(12,13)14/h1-2,5-6,11H,3-4,7-8H2,(H2,12,13,14)/t17-/m1/s1

> <INCHI_KEY>
FFIGWLBWBXCVHW-QGZVFWFLSA-N

> <FORMULA>
C10H15O5PS

> <MOLECULAR_WEIGHT>
278.262

> <EXACT_MASS>
278.037780792

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.4822704998367322

> <JCHEM_AVERAGE_POLARIZABILITY>
26.424903840462893

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(R)-2-hydroxybenzenesulfinyl]butyl}phosphonic acid

> <ALOGPS_LOGP>
0.74

> <JCHEM_LOGP>
0.4604851150000003

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.230883124042536

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8105572840191382

> <JCHEM_PKA_STRONGEST_BASIC>
-6.897998914195547

> <JCHEM_POLAR_SURFACE_AREA>
94.82999999999998

> <JCHEM_REFRACTIVITY>
67.2155

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e+01 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 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID (DB07925)

Structure for 4-(2-HYDROXYPHENYLSULFINYL)-BUTYLPHOSPHONIC ACID (DB07925)