3DMET: B01785

Universal description
 
Entry B01785
Name Inositol 1,2,3,5,6-pentakisphosphate; myo-Inositol 1,2,3,5,6-pentakisphosphate; 1D-myo-Inositol 1,2,3,5,6-pentakisphosphate; 1L-myo-Inositol 1,2,3,4,5-pentakisphosphate
Formula C6H17O21P5
Weight 579.895
Canonical SMILES C.O[C@H]1[C@H](OP(=O)([OH-])[OH-])[C@@H](OP(=O)([OH-])[OH-])[C@H](OP(=O)([OH-])[OH-])[C@@H](OP(=O)([OH-])[OH-])[C@@H]1OP(=O)([OH-])[OH-]
InChI 1/C6H17O21P5.CH4/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13;/h1-9,11-12,14-15,17-18,20-21H;1H4/q-10;/t1-,2-,3+,4+,5-,6-;
COMPOUND C04579
 

2D and 3D structures/descriptors
 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors
Formal charge -10
Weight 586.014
LogP(o/w) -9.42804
SlogP -14.2845
LogS 1.2055
SMR 7.17028
TPSA (A2) 322.43
Number of rings 1
Number of atoms 44
   Chiral atoms 4
   H-bond acceptor 6
   H-bond donor 1
   Acidic atoms 15
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 33
Number of bonds 43
   Single bonds 43
   Rotatable single bonds 10
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 373
ASA (A2) 646.581
VSA (A2) 450.215
Density 1.59811
Diameter 33
Dipole (debye) 0
Globularity 0.254096
Potential energy (kcal/mol) -598.177
   angle bend energy 129.113
   electrostatic energy -868.979
   non-bond energy -808.488
   out-of-plane energy 0
   solvation energy -3276.75
   bond stretch-bend energy -19.0831
   torsion energy 36.1475
   Van del Waals energy 60.4907

Three-dimensionalizing operation
converted by CORINA
confirmed by InChI
status Completely same chiraliry