| Entry |
B05562 |
| Name |
dTDP-L-megosamine |
| Formula |
C18H31N3O13P2 |
| Weight |
559.1332 |
| Canonical SMILES |
C[C@@H]1OC(C[C@H]([C@H]1O)N(C)C)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/C18H31N3O13P2/c1-9-7-21(18(25)19-17(9)24)14-6-12(22)13(32-14)8-30-35(26,27)34-36(28,29)33-15-5-11(20(3)4)16(23)10(2)31-15/h7,10-16,22-23H,5-6,8H2,1-4H3,(H,26,27)(H,28,29)(H,19,24,25)/t10-,11+,12-,13+,14+,15u,16-/m0/s1 |
|
| Formal charge |
0
|
| Weight |
559.4019907
|
| LogP(o/w) |
-3.022
|
| SlogP |
-2.5459
|
| LogS |
-0.60979
|
| SMR |
11.72529
|
| TPSA (A2) |
213.86
|
| Number of rings |
3
|
| Number of atoms |
67
|
| Chiral atoms |
9
|
| H-bond acceptor |
13
|
| H-bond donor |
7
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
36
|
| Number of bonds |
69
|
| Single bonds |
66
|
| Rotatable single bonds |
9
|
| Double bonds |
3
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
452
|
| ASA (A2) |
812.2736435
|
| VSA (A2) |
516.9693659
|
| Density |
1.237615025
|
| Diameter |
18
|
| Dipole (debye) |
0.9649079239
|
| Globularity |
0.02939384881
|
| Potential energy (kcal/mol) |
-54.59487563
|
| angle bend energy |
71.03156273
|
| electrostatic energy |
-181.1066716
|
| non-bond energy |
-129.9748338
|
| out-of-plane energy |
0.001541099061
|
| solvation energy |
8.293171874
|
| bond stretch-bend energy |
1.875643042
|
| torsion energy |
-11.1517741
|
| Van del Waals energy |
51.13183783
|
|
