| Entry |
B00020 |
| Name |
L-Ornithine; (S)-2,5-Diaminovaleric acid; (S)-2,5-Diaminopentanoic acid; (S)-2,5-Diaminopentanoate |
| Formula |
C5H12N2O2 |
| Weight |
132.09 |
| Canonical SMILES |
*[NH+](*)[C@@H](CCC[NH3+])C(=O)[OH-] |
| InChI |
1/C15H29O10P3/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-23-27(19,20)25-28(21,22)24-26(16,17)18/h7,9,11,16-17,19,21H,5-6,8,10,12H2,1-4H3/q-4/b14-9+,15-11+ |
| CASRN® |
70-26-8 |
| COMPOUND |
C00077 |
|
| Formal charge |
1
|
| Weight |
133.171
|
| LogP(o/w) |
-0.911
|
| SlogP |
-3.6311
|
| LogS |
0.41569
|
| SMR |
2.86722
|
| TPSA (A2) |
95.41
|
| Number of rings |
0
|
| Number of atoms |
22
|
| Chiral atoms |
1
|
| H-bond acceptor |
0
|
| H-bond donor |
0
|
| Acidic atoms |
2
|
| Basic atoms |
2
|
| Aromatic atoms |
0
|
| Heavy atoms |
9
|
| Number of bonds |
21
|
| Single bonds |
20
|
| Rotatable single bonds |
4
|
| Double bonds |
1
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
133.875
|
| ASA (A2) |
333.677
|
| VSA (A2) |
173.691
|
| Density |
0.972168
|
| Diameter |
6
|
| Dipole (debye) |
0
|
| Globularity |
0.0689688
|
| Potential energy (kcal/mol) |
-12.0119
|
| angle bend energy |
9.07715
|
| electrostatic energy |
-47.9397
|
| non-bond energy |
-41.9229
|
| out-of-plane energy |
0.000897205
|
| solvation energy |
-157.176
|
| bond stretch-bend energy |
-1.25446
|
| torsion energy |
-2.0901
|
| Van del Waals energy |
6.01684
|
|
