| Entry |
B05571 |
| Name |
dTDP-4-oxo-2,6-dideoxy-D-allose |
| Formula |
C16H24N2O14P2 |
| Weight |
530.0703 |
| Canonical SMILES |
C[C@H]1OC(C[C@H](O)C1=O)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/C16H24N2O14P2/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/h5,8-13,19-20H,3-4,6H2,1-2H3,(H,24,25)(H,26,27)(H,17,22,23)/t8-,9+,10+,11-,12-,13u/m1/s1 |
|
| Formal charge |
0
|
| Weight |
530.315991
|
| LogP(o/w) |
-3.465
|
| SlogP |
-2.907
|
| LogS |
-1.04325
|
| SMR |
10.47849
|
| TPSA (A2) |
227.69
|
| Number of rings |
3
|
| Number of atoms |
58
|
| Chiral atoms |
8
|
| H-bond acceptor |
13
|
| H-bond donor |
7
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
34
|
| Number of bonds |
60
|
| Single bonds |
56
|
| Rotatable single bonds |
8
|
| Double bonds |
4
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
401.125
|
| ASA (A2) |
758.6730964
|
| VSA (A2) |
466.3905385
|
| Density |
1.322071652
|
| Diameter |
18
|
| Dipole (debye) |
0.9704613016
|
| Globularity |
0.03449847183
|
| Potential energy (kcal/mol) |
-70.09669566
|
| angle bend energy |
65.91052353
|
| electrostatic energy |
-178.3373984
|
| non-bond energy |
-134.912723
|
| out-of-plane energy |
0.03424667558
|
| solvation energy |
-4.072696809
|
| bond stretch-bend energy |
0.1148271321
|
| torsion energy |
-12.23674395
|
| Van del Waals energy |
43.42467543
|
|
