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3DMET: B05069
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| Entry |
B05069 |
| Name |
N6-D-Biotinyl-L-lysine; Biocytin; epsilon-N-Biotinyl-L-lysine |
| Formula |
C16H28N4O4S |
| Weight |
372.1831 |
| Canonical SMILES |
N[C@@H](CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC12)C(=O)O |
| InChI |
1/C16H28N4O4S/c17-10(15(22)23)5-3-4-8-18-13(21)7-2-1-6-12-14-11(9-25-12)19-16(24)20-14/h10-12,14H,1-9,17H2,(H,18,21)(H,22,23)(H2,19,20,24)/t10-,11?,12-,14?/m0/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 |
372.489995
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| LogP(o/w) |
-2.42173
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| SlogP |
0.4106
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| LogS |
-1.8462
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| SMR |
9.64303
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| TPSA (A2) |
133.55
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| Number of rings |
2
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| Number of atoms |
53
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| Chiral atoms |
4
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| H-bond acceptor |
5
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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 |
25
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| Number of bonds |
54
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| Single bonds |
51
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| Rotatable single bonds |
11
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| Double bonds |
3
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
352.125
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| ASA (A2) |
701.830946
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| VSA (A2) |
418.0837855
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| Density |
1.057834563
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| Diameter |
17
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| Dipole (debye) |
1.594953956
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| Globularity |
0.01863132783
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| Potential energy (kcal/mol) |
37.23851228
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| angle bend energy |
18.06385294
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| electrostatic energy |
-22.39201834
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| non-bond energy |
-2.49171671
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| out-of-plane energy |
0.9382248458
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| solvation energy |
-38.94750024
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| bond stretch-bend energy |
2.094904435
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| torsion energy |
4.05045301
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| Van del Waals energy |
19.90030163
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| judged as |
Undefined chiral atoms
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