 |
3DMET: B01929
|
 |
|
|
|
| |
| Entry |
B01929 |
| Name |
5-L-Glutamyl-taurine; 5-Glutamyl-taurine |
| Formula |
C7H14N2O6S |
| Weight |
254.057 |
| Canonical SMILES |
CCCCC[C@H](O)/C=C/C1=CCC(=O)[C@@H]1C/C=C\CCCC(=O)[OH-] |
| InChI |
1/C20H30O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h4,7,12-14,17-18,21,23H,2-3,5-6,8-11,15H2,1H3/q-1/b7-4-,14-12+/t17-,18+/m0/s1 |
| COMPOUND |
C05844 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
| 2D Structure |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
-1
|
| Weight |
333.448
|
| LogP(o/w) |
3.416
|
| SlogP |
2.8657
|
| LogS |
-4.15245
|
| SMR |
9.31008
|
| TPSA (A2) |
77.43
|
| Number of rings |
1
|
| Number of atoms |
53
|
| Chiral atoms |
2
|
| H-bond acceptor |
2
|
| H-bond donor |
1
|
| Acidic atoms |
2
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
24
|
| Number of bonds |
53
|
| Single bonds |
48
|
| Rotatable single bonds |
12
|
| Double bonds |
5
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
359.625
|
| ASA (A2) |
697.897
|
| VSA (A2) |
419.437
|
| Density |
0.930013
|
| Diameter |
17
|
| Dipole (debye) |
0
|
| Globularity |
0.0439897
|
| Potential energy (kcal/mol) |
1.41478
|
| angle bend energy |
17.5418
|
| electrostatic energy |
-33.5803
|
| non-bond energy |
-11.2426
|
| out-of-plane energy |
0.00133935
|
| solvation energy |
-120.361
|
| bond stretch-bend energy |
-1.34953
|
| torsion energy |
-17.1291
|
| Van del Waals energy |
22.3377
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| status |
Completely same chiraliry
|
|