3DMET: B05203

Universal description

 
Entry B05203
Name D-glucuronate 1-phosphate; 1-phospho-α-D-glucuronate
Formula C6H11O10P
Weight 274.117
Canonical SMILES O[C@@H]1[C@@H](O)[C@@H](OP(=O)(O)O)O[C@@H]([C@H]1O)C(=O)O
InChI 1/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2-,3+,4-,6+/m0/s1
KEGG C05385
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 274.118
LogP(o/w) -3.62
SlogP -4.0823
LogS 1.26399
SMR 4.67598
TPSA (A2) 173.98
Number of rings 1
Number of atoms 28
   Chiral atoms 5
   H-bond acceptor 10
   H-bond donor 8
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 17
Number of bonds 28
   Single bonds 27
   Rotatable single bonds 3
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 187.125
ASA (A2) 410.061
VSA (A2) 229.593
Density 1.46489
Diameter 7
Dipole (debye) 0.721036
Globularity 0.0935227
Potential energy (kcal/mol) -46.015
   angle bend energy 11.906
   electrostatic energy -64.9044
   non-bond energy -45.5334
   out-of-plane energy 0.00198331
   solvation energy -23.942
   bond stretch-bend energy -0.0997782
   torsion energy -15.4556
   Van del Waals energy 19.371