 |
3DMET: B01903
|
 |
|
|
|
| |
| Entry |
B01903 |
| Name |
5-L-Glutamyl-taurine; 5-Glutamyl-taurine |
| Formula |
C7H14N2O6S |
| Weight |
254.0573 |
| Canonical SMILES |
N[C@@H](CCC(=O)NCCS(=O)(=O)O)C(=O)O |
| InChI |
1/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1 |
|
| |
|
2D and 3D structures/descriptors
|
|
| |
|
|
| 3D structure (visualized by Jmol) |
|
|
|
| |
|
2D descriptors
|
3D descriptors
|
| Formal charge |
0
|
| Weight |
254.2629972
|
| LogP(o/w) |
-4.88273
|
| SlogP |
-2.3832
|
| LogS |
0.44545
|
| SMR |
5.38605
|
| TPSA (A2) |
146.79
|
| Number of rings |
0
|
| Number of atoms |
30
|
| Chiral atoms |
1
|
| H-bond acceptor |
7
|
| H-bond donor |
7
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
16
|
| Number of bonds |
29
|
| Single bonds |
27
|
| Rotatable single bonds |
7
|
| Double bonds |
2
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
206.375
|
| ASA (A2) |
470.374189
|
| VSA (A2) |
258.2583842
|
| Density |
1.232043597
|
| Diameter |
10
|
| Dipole (debye) |
1.981116814
|
| Globularity |
0.0330803468
|
| Potential energy (kcal/mol) |
7.560537263
|
| angle bend energy |
7.376454176
|
| electrostatic energy |
-29.22528815
|
| non-bond energy |
-17.59227056
|
| out-of-plane energy |
0.008641867718
|
| solvation energy |
-39.36557891
|
| bond stretch-bend energy |
1.050930304
|
| torsion energy |
0.3623340141
|
| Van del Waals energy |
11.63301759
|
|
|
Three-dimensionalizing operation
|
| converted by |
CONCORD standalone
|
| confirmed by |
InChI
|
| judged as |
Completely same chiraliry
|
|
