| Entry |
B05560 |
| Name |
dTDP-3-methyl-4-oxo-2,6-dideoxy-L-glucose |
| Formula |
C17H26N2O14P2 |
| Weight |
544.0859 |
| Canonical SMILES |
C[C@@H]1OC(C[C@@](C)(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/C17H26N2O14P2/c1-8-6-19(16(23)18-15(8)22)12-4-10(20)11(31-12)7-29-34(25,26)33-35(27,28)32-13-5-17(3,24)14(21)9(2)30-13/h6,9-13,20,24H,4-5,7H2,1-3H3,(H,25,26)(H,27,28)(H,18,22,23)/t9-,10-,11+,12+,13u,17+/m0/s1 |
|
| Formal charge |
0
|
| Weight |
544.3429907
|
| LogP(o/w) |
-3.058
|
| SlogP |
-2.5169
|
| LogS |
-1.37046
|
| SMR |
10.94019
|
| TPSA (A2) |
227.69
|
| Number of rings |
3
|
| Number of atoms |
61
|
| Chiral atoms |
8
|
| H-bond acceptor |
13
|
| H-bond donor |
7
|
| Acidic atoms |
0
|
| Basic atoms |
0
|
| Aromatic atoms |
0
|
| Heavy atoms |
35
|
| Number of bonds |
63
|
| Single bonds |
59
|
| Rotatable single bonds |
8
|
| Double bonds |
4
|
| Triple bonds |
0
|
| Aromatic bonds |
0
|
|
| Volume (A3) |
422.875
|
| ASA (A2) |
762.7327097
|
| VSA (A2) |
483.7502426
|
| Density |
1.287243254
|
| Diameter |
18
|
| Dipole (debye) |
0.6690740051
|
| Globularity |
0.03301077827
|
| Potential energy (kcal/mol) |
-64.31401767
|
| angle bend energy |
68.27785255
|
| electrostatic energy |
-182.2378323
|
| non-bond energy |
-137.0663481
|
| out-of-plane energy |
0.02446871752
|
| solvation energy |
9.823249755
|
| bond stretch-bend energy |
0.5839680554
|
| torsion energy |
-7.090770477
|
| Van del Waals energy |
45.17148419
|
|
