3DMET: B00029

Universal description

 
Entry B00029
Name Glycerone phosphate; Dihydroxyacetone phosphate
Formula C3H7O6P
Weight 169.998
Canonical SMILES OCC(=O)COP(=O)([OH-])[OH-]
InChI 1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h4,6-7H,1-2H2/q-2
CASRN® 57-04-5
COMPOUND C00111
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -2
Weight 168.041
LogP(o/w) -2.53
SlogP -3.6771
LogS 0.55257
SMR 2.49648
TPSA (A2) 97.74
Number of rings 0
Number of atoms 15
   Chiral atoms 0
   H-bond acceptor 3
   H-bond donor 1
   Acidic atoms 3
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 10
Number of bonds 14
   Single bonds 13
   Rotatable single bonds 4
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 122.375
ASA (A2) 330.067
VSA (A2) 163.175
Density 1.38964
Diameter 6
Dipole (debye) 0
Globularity 0.0578441
Potential energy (kcal/mol) -131.31
   angle bend energy 21.7556
   electrostatic energy -163.925
   non-bond energy -160.828
   out-of-plane energy 8.62314e-05
   solvation energy -369.175
   bond stretch-bend energy -2.13591
   torsion energy 1.199
   Van del Waals energy 3.09686

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry