3DMET: B01173

Universal description

 
Entry B01173
Name L-Proline; 2-Pyrrolidinecarboxylic acid
Formula C5H9NO2
Weight 115.063
Canonical SMILES *C1(*)[NH2+][C@H](C(=O)[OH-])C(*)(*)C1(*)*
InChI 1/C20H17NO6/c1-21-5-4-10-6-14-15(25-8-24-14)7-12(10)17(21)18-11-2-3-13-19(26-9-23-13)16(11)20(22)27-18/h2-3,6-7,17-18H,4-5,8-9H2,1H3/p+1/t17-,18-/m1/s1
CASRN® 147-85-3
COMPOUND C00148
 

2D and 3D structures/descriptors

 
2D Structure

3D structure (visualized by Jmol)
 

2D descriptors

3D descriptors

Formal charge 0
Weight 115.132
LogP(o/w) 0.178
SlogP -2.5379
LogS 2.41178
SMR 2.48214
TPSA (A2) 56.74
Number of rings 1
Number of atoms 17
   Chiral atoms 1
   H-bond acceptor 0
   H-bond donor 0
   Acidic atoms 2
   Basic atoms 1
   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 0.974018
Diameter 4
Dipole (debye) 0
Globularity 0.179655
Potential energy (kcal/mol) 28.3245
   angle bend energy 12.8468
   electrostatic energy -38.4817
   non-bond energy -37.4827
   out-of-plane energy 0.00114106
   solvation energy -84.515
   bond stretch-bend energy -0.955779
   torsion energy 10.494
   Van del Waals energy 0.99896

Three-dimensionalizing operation

converted by CONCORD standalone
confirmed by InChI
status Completely same chiraliry