 |
3DMET: B01173
|
 |
|
|
|
| |
| 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
|
|