3DMET: B05117

Universal description

 
Entry B05117
Name 1-pyrroline-4-hydroxy-2-carboxylate
Formula C5H7NO3
Weight 129.114
Canonical SMILES O[C@H]1CN=C(C1)C(=O)O
InChI 1/C5H7NO3/c7-3-1-4(5(8)9)6-2-3/h3,7H,1-2H2,(H,8,9)/t3-/m1/s1
KEGG C04282
 

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) -1.436
SlogP -0.7234
LogS 0.15928
SMR 3.05616
TPSA (A2) 69.89
Number of rings 1
Number of atoms 16
   Chiral atoms 1
   H-bond acceptor 4
   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) 111.625
ASA (A2) 289.202
VSA (A2) 139.718
Density 1.15669
Diameter 5
Dipole (debye) 0.81484
Globularity 0.151765
Potential energy (kcal/mol) 25.8044
   angle bend energy 7.0108
   electrostatic energy 7.90118
   non-bond energy 10.6464
   out-of-plane energy 0.011727
   solvation energy -17.8179
   bond stretch-bend energy -0.333721
   torsion energy 7.8359
   Van del Waals energy 2.74518