3DMET: B01304

Universal description

 
Entry B01304
Name alpha-D-Glucose 6-phosphate
Formula C6H13O9P
Weight 260.03
Canonical SMILES O[C@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O
InChI 1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6+/m1/s1
CASRN® ND
COMPOUND C00668
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 260.135
LogP(o/w) -3.819
SlogP -4.1746
LogS 1.46237
SMR 4.62098
TPSA (A2) 156.91
Number of rings 1
Number of atoms 29
   Chiral atoms 5
   H-bond acceptor 9
   H-bond donor 7
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 16
Number of bonds 29
   Single bonds 29
   Rotatable single bonds 3
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 193.375
ASA (A2) 424.434
VSA (A2) 240.989
Density 1.34524
Diameter 8
Dipole (debye) 0.878694
Globularity 0.0718166
Potential energy (kcal/mol) -14.6909
   angle bend energy 24.9623
   electrostatic energy -41.1917
   non-bond energy -29.7787
   out-of-plane energy 0
   solvation energy -49.0078
   bond stretch-bend energy -0.0382344
   torsion energy -17.8511
   Van del Waals energy 11.4129

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry