3DMET: B04861

Universal description

 
Entry B04861
Name D-xylonate
Formula C5H10O6
Weight 166.128
Canonical SMILES OC[C@@H](O)[C@@H](O)[C@@H](O)C(=O)O
InChI 1/C5H10O6/c6-1-2(7)3(8)4(9)5(10)11/h2-4,6-9H,1H2,(H,10,11)/t2-,3-,4-/m1/s1
KEGG C00502
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 166.129
LogP(o/w) -2.618
SlogP -2.854
LogS 1.22378
SMR 3.2742
TPSA (A2) 118.22
Number of rings 0
Number of atoms 21
   Chiral atoms 3
   H-bond acceptor 6
   H-bond donor 6
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 11
Number of bonds 20
   Single bonds 19
   Rotatable single bonds 4
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 133.75
ASA (A2) 323.28
VSA (A2) 168.287
Density 1.24209
Diameter 6
Dipole (debye) 1.33048
Globularity 0.115281
Potential energy (kcal/mol) 26.9286
   angle bend energy 3.31941
   electrostatic energy -0.614465
   non-bond energy 15.7817
   out-of-plane energy 0.030161
   solvation energy -22.101
   bond stretch-bend energy 0.429791
   torsion energy 5.49614
   Van del Waals energy 16.3962