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3DMET: B05098
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| Entry |
B05098 |
| Name |
Se-Adenosylselenohomocysteine |
| Formula |
C14H20N6O5Se |
| Weight |
432.066 |
| Canonical SMILES |
NC(CC[Se]C[C@H]1O[C@@H]([C@H](O)[C@@H]1O)n2cnc3c(N)ncnc23)C(=O)O |
| InChI |
1/C14H20N6O5Se/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6?,7-,9-,10-,13+/m1/s1 |
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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 |
431.3139907
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| LogP(o/w) |
-5.26967
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| SlogP |
-1.534
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| LogS |
-0.94227
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| SMR |
9.13662
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| TPSA (A2) |
182.63
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| Number of rings |
3
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| Number of atoms |
46
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| Chiral atoms |
5
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| H-bond acceptor |
9
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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 |
9
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| Heavy atoms |
26
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| Number of bonds |
48
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| Single bonds |
37
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| Rotatable single bonds |
7
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| Double bonds |
1
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| Triple bonds |
0
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| Aromatic bonds |
10
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| Volume (A3) |
330.625
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| ASA (A2) |
639.9305641
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| VSA (A2) |
385.7385872
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| Density |
1.304541372
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| Diameter |
14
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| Dipole (debye) |
1.246972012
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| Globularity |
0.04081619549
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| Potential energy (kcal/mol) |
55.7936999
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| angle bend energy |
14.2490406
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| electrostatic energy |
5.126627884
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| non-bond energy |
32.00026922
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| out-of-plane energy |
0.006362389065
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| solvation energy |
-14.93509136
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| bond stretch-bend energy |
-0.122749865
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| torsion energy |
6.63023627
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| Van del Waals energy |
26.87364134
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Three-dimensionalizing operation
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| converted by |
CORINA
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| confirmed by |
canonical SMILES
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| judged as |
Undefined chiral atoms
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