3D structure for 2,8-bis[oxido(oxo)vanadio]-1,1,1,3,5,5,7,7,9,9,9-undecaoxopentavanadoxane-2,8-diium (DB02681)

Mrv1718007181816392D

26 25  0  0  0  0            999 V2000
   -3.5689   -0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551   -0.6209    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8551   -1.4418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1413   -0.2069    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.4275   -0.6209    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4275   -1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.2069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6209    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140   -1.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4140    0.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7137   -1.0278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4275   -0.6209    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415   -1.3347    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0136    0.0927    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413   -0.2069    0.0000 O   0  3  0  0  0  0  0  0  0  0  0  0
    2.8551   -0.6209    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    3.5689   -0.2069    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8551   -1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    0.6210    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
    2.9621    0.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3204    0.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1413    1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    0.6210    0.0000 V   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1413    1.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3205    0.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    0.6210    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 19 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  2  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  2  0  0  0  0
M  CHG  4   3  -1   4   1  15   1  17  -1
M  END
> <DATABASE_ID>
DB02681

> <DATABASE_NAME>
drugbank

> <SMILES>
[O-][V](=O)[O+]([V](=O)O[V](=O)(=O)O[V](=O)(=O)[O+]([V]([O-])=O)[V](=O)(=O)=O)[V](=O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/19O.7V/q;;;;;;;;;;;;;;;2*-1;2*+1;;;;;;;

> <INCHI_KEY>
ONZDNYIINYVFKD-UHFFFAOYSA-N

> <FORMULA>
O19V7

> <MOLECULAR_WEIGHT>
660.5791

> <EXACT_MASS>
660.511123543

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
33.90680366583716

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,8-bis[oxido(oxo)vanadio]-1,1,1,3,5,5,7,7,9,9,9-undecaoxopentavanadoxane-2,8-diium

> <JCHEM_LOGP>
-5.498200000000001

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.301029995677819

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6989700043775335

> <JCHEM_PKA_STRONGEST_BASIC>
-7.195672645988639

> <JCHEM_POLAR_SURFACE_AREA>
313.6699999999999

> <JCHEM_REFRACTIVITY>
50.57370000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
2,8-bis[oxido(oxo)vanadio]-1,1,1,3,5,5,7,7,9,9,9-undecaoxopentavanadoxane-2,8-diium

> <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 2,8-bis[oxido(oxo)vanadio]-1,1,1,3,5,5,7,7,9,9,9-undecaoxopentavanadoxane-2,8-diium (DB02681)

Structure for 2,8-bis[oxido(oxo)vanadio]-1,1,1,3,5,5,7,7,9,9,9-undecaoxopentavanadoxane-2,8-diium (DB02681)