3DMET: B00029

Universal description

 
Entry B00029
Name Glycerone phosphate; Dihydroxyacetone phosphate
Formula C3H7O6P
Weight 169.998
Canonical SMILES OCC(=O)COP(=O)(O)O
InChI 1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4H,1-2H2,(H2,6,7,8)
CASRN® ND
COMPOUND C00111
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 170.057
LogP(o/w) -2.43
SlogP -2.4131
LogS 0.69561
SMR 2.94024
TPSA (A2) 104.06
Number of rings 0
Number of atoms 17
   Chiral atoms 0
   H-bond acceptor 6
   H-bond donor 4
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 10
Number of bonds 16
   Single bonds 15
   Rotatable single bonds 4
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 122.375
ASA (A2) 330.067
VSA (A2) 163.291
Density 1.38964
Diameter 6
Dipole (debye) 1.57757
Globularity 0.0578426
Potential energy (kcal/mol) -50.6145
   angle bend energy 21.8674
   electrostatic energy -45.5546
   non-bond energy -42.4656
   out-of-plane energy 9.02636e-05
   solvation energy -27.5788
   bond stretch-bend energy -0.48298
   torsion energy -33.5055
   Van del Waals energy 3.08897

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry