3DMET: B01555

Universal description

 
Entry B01555
Name 5-oxo-D-proline; D-pyroglutamic acid; D-5-pyrrolidone-2-carboxylic acid
Formula C5H7NO3
Weight 129.114
Canonical SMILES OC(=O)[C@H]1CCC(=O)N1
InChI 1/C5H7NO3/c7-4-2-1-3(6-4)5(8)9/h3H,1-2H2,(H,6,7)(H,8,9)/t3-/m1/s1
KEGG C02237
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 129.115
LogP(o/w) -0.779
SlogP -0.6504
LogS 0.00852
SMR 2.88005
TPSA (A2) 66.4
Number of rings 1
Number of atoms 16
   Chiral atoms 1
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 9
Number of bonds 16
   Single bonds 14
   Rotatable single bonds 1
   Double bonds 2
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 111.375
ASA (A2) 286.046
VSA (A2) 138.697
Density 1.15928
Diameter 5
Dipole (debye) 0.728115
Globularity 0.137696
Potential energy (kcal/mol) 4.44971
   angle bend energy 7.79594
   electrostatic energy -11.4927
   non-bond energy -7.83722
   out-of-plane energy 0.063921
   solvation energy -16.1114
   bond stretch-bend energy -0.093638
   torsion energy 3.97433
   Van del Waals energy 3.65553