3D structure for (1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID) (DB06931)

5276507
  -OEChem-10051720533D

40 39  0     0  0  0  0  0  0999 V2000
   -2.3196   -1.6451   -0.1035 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4819    1.3337   -0.0651 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1639    0.1010    1.7506 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8314   -2.0035    0.3415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093   -1.6304   -1.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995    1.3445   -1.6812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8434    0.5530    0.3191 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735   -2.5542    0.4702 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3201    2.6776    0.5813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1483    0.1244    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8025    0.7154   -0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -0.0547    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7484    0.5490   -0.2649 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0403   -0.1330    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3098    0.5487   -0.3198 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5661   -0.1679    0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    0.4939   -0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1172   -0.2523    0.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7111    1.7464    0.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8209    0.7678   -1.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4906   -0.1021    1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4129   -1.0781   -0.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7898    1.6049    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    0.5382   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0273   -1.1792   -0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0599   -0.1473    1.2942 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3031    0.5566   -1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3263    1.5936    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5538   -0.2010    1.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5493   -1.2082   -0.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9798    1.0020    2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8660    0.5674   -1.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9090    1.5189    0.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1523   -2.9242    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4738   -2.4836   -2.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1126    1.9534   -2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7014    1.0179    0.2212 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1710   -0.3163    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1265   -1.2693   -0.2476 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0132    0.2652   -0.1994 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  3 31  1  0  0  0  0
  4 34  1  0  0  0  0
  5 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 37  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06931

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCCCCCCCC(O)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H22O7P2/c1-2-3-4-5-6-7-8-9(10,17(11,12)13)18(14,15)16/h10H,2-8H2,1H3,(H2,11,12,13)(H2,14,15,16)

> <INCHI_KEY>
COHUUYPEYRMWTH-UHFFFAOYSA-N

> <FORMULA>
C9H22O7P2

> <MOLECULAR_WEIGHT>
304.2143

> <EXACT_MASS>
304.084076082

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5468589277711104

> <JCHEM_AVERAGE_POLARIZABILITY>
27.988556036589575

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-hydroxy-1-phosphonononyl)phosphonic acid

> <ALOGPS_LOGP>
0.70

> <JCHEM_LOGP>
0.8053532050000001

> <ALOGPS_LOGS>
-1.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4540888036744353

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6912523191803949

> <JCHEM_PKA_STRONGEST_BASIC>
-5.154428012996778

> <JCHEM_POLAR_SURFACE_AREA>
135.29000000000002

> <JCHEM_REFRACTIVITY>
66.7926

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.20e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <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 (1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID) (DB06931)

Structure for (1-HYDROXYNONANE-1,1-DIYL)BIS(PHOSPHONIC ACID) (DB06931)