3DMET: B01173

Universal description

 
Entry B01173
Name L-proline; 2-pyrrolidinecarboxylic acid
Formula C5H9NO2
Weight 115.131
Canonical SMILES OC(=O)[C@@H]1CCCN1
InChI 1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1
KEGG C00148
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by JSmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 115.132
LogP(o/w) 0.057
SlogP -0.177
LogS 0.0943
SMR 2.86605
TPSA (A2) 49.33
Number of rings 1
Number of atoms 17
   Chiral atoms 1
   H-bond acceptor 3
   H-bond donor 3
   Acidic atoms 0
   Basic atoms 0
   Aromatic atoms 0
    Heavy atoms 8
Number of bonds 17
   Single bonds 16
   Rotatable single bonds 1
   Double bonds 1
   Triple bonds 0
   Aromatic bonds 0
Volume (A3) 109.875
ASA (A2) 283.535
VSA (A2) 138.083
Density 1.04785
Diameter 4
Dipole (debye) 0.523824
Globularity 0.146409
Potential energy (kcal/mol) 11.9742
   angle bend energy 5.11918
   electrostatic energy 3.81255
   non-bond energy 8.5701
   out-of-plane energy 0.102843
   solvation energy -10.2336
   bond stretch-bend energy 0.132795
   torsion energy -2.59421
   Van del Waals energy 4.75755