| Entry |
B05563 |
| Name |
dTDP-L-olivose |
| Formula |
C16H26N2O14P2 |
| Weight |
532.0859 |
| Canonical SMILES |
C[C@@H]1OC(C[C@H](O)[C@H]1O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)n3cc(C)c(=O)[nH]c3=O |
| InChI |
1/C16H26N2O14P2/c1-7-5-18(16(23)17-15(7)22)12-3-9(19)11(30-12)6-28-33(24,25)32-34(26,27)31-13-4-10(20)14(21)8(2)29-13/h5,8-14,19-21H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9-,10-,11+,12+,13u,14-/m0/s1 |
|
| Formal charge |
0
|
| Weight |
532.331991
|
| LogP(o/w) |
-3.593
|
| SlogP |
-3.1152
|
| LogS |
-0.50936
|
| SMR |
10.57847
|
| TPSA (A2) |
230.85
|
| Number of rings |
3
|
| Number of atoms |
60
|
| Chiral atoms |
9
|
| H-bond acceptor |
13
|
| H-bond donor |
8
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
34
|
| Number of bonds |
62
|
| Single bonds |
59
|
| Rotatable single bonds |
8
|
| Double bonds |
3
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
409.75
|
| ASA (A2) |
768.494718
|
| VSA (A2) |
477.1418286
|
| Density |
1.299162883
|
| Diameter |
18
|
| Dipole (debye) |
0.8925954759
|
| Globularity |
0.03058669438
|
| Potential energy (kcal/mol) |
-65.26745615
|
| angle bend energy |
67.89528057
|
| electrostatic energy |
-180.8721317
|
| non-bond energy |
-139.0587369
|
| out-of-plane energy |
0.01951045332
|
| solvation energy |
10.3147064
|
| bond stretch-bend energy |
0.2191077583
|
| torsion energy |
-6.665111474
|
| Van del Waals energy |
41.81339474
|
|
