3D structure for (1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID (DB07409)

16122554
  -OEChem-10051721023D

49 51  0     0  0  0  0  0  0999 V2000
   -3.0667    1.4767   -0.9242 P   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7382    0.9385    0.7477 P   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7323   -0.4709   -1.1129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5718    2.4680    0.2525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0625    2.4088   -1.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1780    1.8630    1.9495 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3313    2.0119   -0.3045 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9718    0.8313   -1.7208 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6962   -0.1388    1.1625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904    0.3269   -0.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4716   -0.5891    0.9640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3222   -1.4169    0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -0.8955    0.4770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0241   -1.6615   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5701   -2.6863   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3697   -1.1302    0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -2.9401   -0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   -3.4525   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4575   -1.9924    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5786    0.2443   -0.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9637   -0.1055    0.0718 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7546   -1.4800    0.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8757    0.7567   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3091    0.4264    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8921    0.7900    1.3113 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    0.5753   -1.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1892    1.3026    1.3363 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3201    1.0878   -1.0666 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9031    1.4515    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2035   -1.2767    1.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1154    0.0273    1.7994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8852    0.0884    0.9118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929   -0.8151   -1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5767   -3.0937   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789   -3.5608   -0.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -4.4449   -0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9186    3.1681    0.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799    3.0984   -2.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8175    2.2810    2.5647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1818    2.4563   -0.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3421   -3.0659    0.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653    0.9514   -0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916   -2.1650    0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0220    1.8302   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3496    0.6804    2.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5835    0.2967   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6433    1.5858    2.2814 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8762    1.2037   -1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9130    1.8506    0.1666 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 33  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
  6 39  1  0  0  0  0
  7 40  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 34  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 22  1  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  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 29  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07409

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(CC1=CC=CC(=C1)C1=CC=C(C=C1)C1=CC=CC=C1)(P(O)(O)=O)P(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O7P2/c21-20(28(22,23)24,29(25,26)27)14-15-5-4-8-19(13-15)18-11-9-17(10-12-18)16-6-2-1-3-7-16/h1-13,21H,14H2,(H2,22,23,24)(H2,25,26,27)

> <INCHI_KEY>
MPBUFKZCEBTBSK-UHFFFAOYSA-N

> <FORMULA>
C20H20O7P2

> <MOLECULAR_WEIGHT>
434.3161

> <EXACT_MASS>
434.068426018

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.5508101563120915

> <JCHEM_AVERAGE_POLARIZABILITY>
41.53388761194242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-hydroxy-2-{4'-phenyl-[1,1'-biphenyl]-3-yl}-1-phosphonoethyl)phosphonic acid

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
2.754974133

> <ALOGPS_LOGS>
-3.62

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.448182256842637

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6852655875342688

> <JCHEM_PKA_STRONGEST_BASIC>
-5.202310598877843

> <JCHEM_POLAR_SURFACE_AREA>
135.29

> <JCHEM_REFRACTIVITY>
109.554

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.04e-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 (1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID (DB07409)

Structure for (1-HYDROXY-1-PHOSPHONO-2-[1,1';4',1'']TERPHENYL-3-YL-ETHYL)-PHOSPHONIC ACID (DB07409)