3DMET: B01173

Universal description

 
Entry B01173
Name L-Proline; 2-Pyrrolidinecarboxylic acid
Formula C5H9NO2
Weight 115.063
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
CASRN® 147-85-3
COMPOUND C00148
 

2D and 3D-structures/descriptors

 
2D-Structure

3D-structure (visualized by jV)
 

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) 112
ASA (A2) 287.114
VSA (A2) 139.934
Density 1.02796
Diameter 4
Dipole (debye) 0.557848
Globularity 0.179652
Potential energy (kcal/mol) 19.5553
   angle bend energy 6.87094
   electrostatic energy 5.51651
   non-bond energy 9.76825
   out-of-plane energy 0.000903872
   solvation energy -11.0227
   bond stretch-bend energy -0.0636909
   torsion energy -1.72845
   Van del Waals energy 4.25174

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry