3D structure for [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID) (DB07426)

16122556
  -OEChem-10051721023D

50 52  0     0  0  0  0  0  0999 V2000
   -3.3534   -1.6325    1.3175 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9514   -0.8694   -1.3631 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4056    0.8625   -0.4588 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5045   -0.2898    1.0551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1086   -3.0426    1.0863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -1.8163    0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6157   -1.0313   -2.2582 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4749   -2.3902   -1.2050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1923   -1.2273    2.7528 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9644    0.0979   -1.8999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3041   -0.4601    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175    0.9123    0.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220    1.7470   -0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9121    2.3019    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0875    1.4018   -0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038    1.9510   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7718    2.9784    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0449    0.2784   -0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7025    0.6161   -0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5697    3.5401    0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721    3.8784    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484    2.9479   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4595   -1.1057   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9890    1.2754   -0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5908    2.6101   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4780   -1.8932   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8413   -1.6526    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8780   -3.2273   -1.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414   -2.9868    1.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2597   -3.7742    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2844    1.6538   -0.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4468    1.2096    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9555   -1.1510    1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335    0.4398   -0.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7928   -3.8353    1.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2685   -2.3848    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7060   -1.2209   -3.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9037   -2.8270   -1.9713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8032    3.2919    0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9946   -0.1796    0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130    4.2610    0.9692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0388    4.8423    1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    3.9967   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0393    1.0295   -0.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3252    3.3853   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1834   -1.4827   -2.2194 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8328   -1.0530    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922   -3.8405   -2.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5387   -3.4130    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5712   -4.8130    0.0999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  2  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  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
  8 38  1  0  0  0  0
 11 12  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 21  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 30  2  0  0  0  0
 28 48  1  0  0  0  0
 29 30  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07426

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(COC1=CC=CC(=C1)C1=CC=CC(=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O8P2/c21-20(29(22,23)24,30(25,26)27)14-28-19-11-5-10-18(13-19)17-9-4-8-16(12-17)15-6-2-1-3-7-15/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)

> <INCHI_KEY>
NWIARQRYIRVYCM-UHFFFAOYSA-N

> <FORMULA>
C20H20O8P2

> <MOLECULAR_WEIGHT>
450.3155

> <EXACT_MASS>
450.06334064

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5749338848086865

> <JCHEM_AVERAGE_POLARIZABILITY>
42.20551907588654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[1-hydroxy-2-({3'-phenyl-[1,1'-biphenyl]-3-yl}oxy)-1-phosphonoethyl]phosphonic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.4898897470000008

> <ALOGPS_LOGS>
-3.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.4126635501855027

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6492808110083197

> <JCHEM_PKA_STRONGEST_BASIC>
-4.8664732128545465

> <JCHEM_POLAR_SURFACE_AREA>
144.52

> <JCHEM_REFRACTIVITY>
111.0418

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.26e-02 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 [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID) (DB07426)

Structure for [1-HYDROXY-2-(1,1':3',1''-TERPHENYL-3-YLOXY)ETHANE-1,1-DIYL]BIS(PHOSPHONIC ACID) (DB07426)