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3DMET: B05104
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| Entry |
B05104 |
| Name |
Se-Propenylselenocysteine Se-oxide |
| Formula |
C6H11NO3Se |
| Weight |
224.9904 |
| Canonical SMILES |
C/C=C/[Se](=O)CC(N)C(=O)O |
| InChI |
1/C6H11NO3Se/c1-2-3-11(10)4-5(7)6(8)9/h2-3,5H,4,7H2,1H3,(H,8,9)/b3-2+ |
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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 |
224.1209943
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| LogP(o/w) |
-3.29673
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| SlogP |
-0.0644
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| LogS |
0.70373
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| SMR |
4.16727
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| TPSA (A2) |
80.39
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| Number of rings |
0
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| Number of atoms |
22
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| Chiral atoms |
2
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| H-bond acceptor |
4
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| H-bond donor |
3
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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 |
11
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| Number of bonds |
21
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| Single bonds |
19
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| Rotatable single bonds |
4
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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) |
166.625
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| ASA (A2) |
384.2937047
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| VSA (A2) |
206.3475429
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| Density |
1.345062232
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| Diameter |
7
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| Dipole (debye) |
0.6686068222
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| Globularity |
0.1065315932
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| Potential energy (kcal/mol) |
11.74465185
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| angle bend energy |
2.399337412
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| electrostatic energy |
6.474980975
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| non-bond energy |
11.30420049
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| out-of-plane energy |
0.03446570204
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| solvation energy |
-10.92096557
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| bond stretch-bend energy |
0.3365924371
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| torsion energy |
-3.015824875
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| Van del Waals energy |
4.829219513
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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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