 |
3DMET: B00017
|
 |
|
|
|
| |
| Entry |
B00017 |
| Name |
L-Glutamine; L-2-Aminoglutaramic acid |
| Formula |
C5H10N2O3 |
| Weight |
146.069 |
| Canonical SMILES |
*N(*)[C@H]([C@@H](O)[O-])C(*)(*)C(*)(*)C(=O)N |
| InChI |
1/C29H25NO12/c1-8-5-11-16(23(34)14(8)28(38)30-9(2)29(39)40)17-19(26(37)22(11)33)27(42-4)20-18(25(17)36)21(32)12-6-10(41-3)7-13(31)15(12)24(20)35/h5-7,9,22,26,31,33-34,36-37,39H,1-4H3,(H,30,38)/q-1/t9-,22-,26-/m0/s1 |
| CASRN® |
56-85-9 |
| COMPOUND |
C00064 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
| 2D Structure |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
-1
|
| Weight |
145.138
|
| LogP(o/w) |
-1.578
|
| SlogP |
-2.6709
|
| LogS |
0.98924
|
| SMR |
3.14108
|
| TPSA (A2) |
109.24
|
| Number of rings |
0
|
| Number of atoms |
19
|
| Chiral atoms |
1
|
| H-bond acceptor |
2
|
| H-bond donor |
2
|
| Acidic atoms |
2
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
10
|
| Number of bonds |
18
|
| Single bonds |
16
|
| Rotatable single bonds |
4
|
| Double bonds |
2
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
133.75
|
| ASA (A2) |
334.768
|
| VSA (A2) |
172.193
|
| Density |
1.04751
|
| Diameter |
6
|
| Dipole (debye) |
0
|
| Globularity |
0.0749501
|
| Potential energy (kcal/mol) |
42.0105
|
| angle bend energy |
11.0955
|
| electrostatic energy |
-23.4194
|
| non-bond energy |
-20.2622
|
| out-of-plane energy |
0.000494948
|
| solvation energy |
-113.507
|
| bond stretch-bend energy |
-0.613761
|
| torsion energy |
7.16967
|
| Van del Waals energy |
3.15722
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| status |
Completely same chiraliry
|
|