| Entry |
B05559 |
| Name |
dTDP-6-deoxy-D-allose |
| Formula |
C16H26N2O15P2 |
| Weight |
548.0808 |
| Canonical SMILES |
C[C@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](C[C@@H]2O)n3cc(C)c(=O)[nH]c3=O)[C@H](O)[C@H](O)[C@@H]1O |
| InChI |
1/C16H26N2O15P2/c1-6-4-18(16(24)17-14(6)23)10-3-8(19)9(31-10)5-29-34(25,26)33-35(27,28)32-15-13(22)12(21)11(20)7(2)30-15/h4,7-13,15,19-22H,3,5H2,1-2H3,(H,25,26)(H,27,28)(H,17,23,24)/t7-,8+,9-,10-,11-,12-,13-,15u/m1/s1 |
|
| Formal charge |
0
|
| Weight |
548.3309906
|
| LogP(o/w) |
-4.608
|
| SlogP |
-4.1444
|
| LogS |
-0.10505
|
| SMR |
10.71745
|
| TPSA (A2) |
251.08
|
| Number of rings |
3
|
| Number of atoms |
61
|
| Chiral atoms |
10
|
| H-bond acceptor |
14
|
| H-bond donor |
9
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
35
|
| Number of bonds |
63
|
| Single bonds |
60
|
| Rotatable single bonds |
8
|
| Double bonds |
3
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
415
|
| ASA (A2) |
769.7838807
|
| VSA (A2) |
478.8815904
|
| Density |
1.321279496
|
| Diameter |
18
|
| Dipole (debye) |
1.424787799
|
| Globularity |
0.03258274532
|
| Potential energy (kcal/mol) |
-42.19829771
|
| angle bend energy |
66.29547562
|
| electrostatic energy |
-166.2047207
|
| non-bond energy |
-119.8810517
|
| out-of-plane energy |
0.00785539558
|
| solvation energy |
-10.69519558
|
| bond stretch-bend energy |
0.1951411495
|
| torsion energy |
-0.8876094512
|
| Van del Waals energy |
46.32366899
|
|
