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)([OH-])[OH-])[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/h2-12H,1H2/q-2/t2-,3-,4+,5-,6+/m1/s1
COMPOUND C00668
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge -2
Weight 258.119
LogP(o/w) -3.919
SlogP -5.4386
LogS 1.31933
SMR 4.17722
TPSA (A2) 150.59
Number of rings 1
Number of atoms 27
   Chiral atoms 5
   H-bond acceptor 6
   H-bond donor 4
   Acidic atoms 3
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 16
Number of bonds 27
   Single bonds 27
   Rotatable single bonds 3
   Double bonds 0
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 193.375
ASA (A2) 424.434
VSA (A2) 240.936
Density 1.34524
Diameter 8
Dipole (debye) 0
Globularity 0.0718115
Potential energy (kcal/mol) -86.9952
   angle bend energy 25.722
   electrostatic energy -151.857
   non-bond energy -140.494
   out-of-plane energy 0
   solvation energy -429.454
   bond stretch-bend energy -1.85791
   torsion energy 16.8828
   Van del Waals energy 11.3628

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry