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3DMET: B05101
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| Entry |
B05101 |
| Name |
Selenocystathionine |
| Formula |
C7H14N2O4Se |
| Weight |
270.0119 |
| Canonical SMILES |
NC(CC[Se]CC(N)C(=O)O)C(=O)O |
| InChI |
1/C7H14N2O4Se/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13) |
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2D and 3D structures/descriptors
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
0
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| Weight |
269.1619935
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| LogP(o/w) |
-4.64473
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| SlogP |
-1.2589
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| LogS |
0.94521
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| SMR |
5.12074
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| TPSA (A2) |
126.64
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| Number of rings |
0
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| Number of atoms |
28
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| Chiral atoms |
2
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| H-bond acceptor |
6
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| H-bond donor |
6
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
14
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| Number of bonds |
27
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| Single bonds |
25
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| Rotatable single bonds |
7
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| Double bonds |
2
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
202.75
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| ASA (A2) |
443.1184258
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| VSA (A2) |
248.9938805
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| Density |
1.327556073
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| Diameter |
9
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| Dipole (debye) |
0.5089659777
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| Globularity |
0.06081802245
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| Potential energy (kcal/mol) |
17.75251074
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| angle bend energy |
4.682520103
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| electrostatic energy |
8.352865789
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| non-bond energy |
18.19992267
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| out-of-plane energy |
0.06114243699
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| solvation energy |
-13.99978361
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| bond stretch-bend energy |
0.7301822539
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| torsion energy |
-7.600056284
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| Van del Waals energy |
9.847056878
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Three-dimensionalizing operation
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| converted by |
CORINA
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| confirmed by |
InChI
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| judged as |
Undefined chiral atoms
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