Molecule Type | heteromolecule |
Residue Name (RNME) | 4I36 |
Formula | C24H34O44S8 |
IUPAC InChI Key | PWGDWLIRBVNBPL-SYMPVUOJSA-N |
IUPAC InChI | InChI=1S/C24H42O44S8/c25-1-3-12(62-70(36,37)38)6(27)20(64-72(42,43)44)14(58-3)8(29)16-22(66-74(48,49)50)11(32)24(68-76(54,55)56)18(60-16)9(30)17-23(67-75(51,52)53)10(31)21(65-73(45,46)47)15(59-17)7(28)13-19(63-71(39,40)41)5(26)4(2-57-13)61-69(33,34)35/h3-32H,1-2H2,(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)/t3-,4+,5+,6-,7+,8-,9+,10+,11-,12+,13-,14+,15+,16-,17-,18+,19-,20-,21-,22-,23-,24-/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC[C@@H]1O[C@H]([C@@H]([C@@H]2O[C@H]([C@@H]([C@@H]3O[C@@H]([C@H]([C@H]([C@@H]3OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])[C@@H]([C@@H]3OC[C@H]([C@H]([C@@H]3OS(=O)(=O)[O-])O)OS(=O)(=O)[O-])O)O)[C@H]([C@H]([C@@H]2OS(=O)(=O)[O-])O)O[S@](=O)(=[O-])O)O)[C@H]([C@H]([C@@H]1O[S@](=O)(=[O-])O)O)O[S@@](=O)(=[O-])O |
Number of atoms | 110 |
Net Charge | -8 |
Forcefield | multiple |
Molecule ID | 364081 |
Visibility | Public |
Molecule Tags |
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Processing Stage | Template | Semi-Empirical QM (QM0) | DFT QM (QM1) | DFT Hessian QM (QM2) | |
---|---|---|---|---|---|
Calculation | None | Energy Minization | Energy Minization | Hessian | |
Level of Theory | None | Semi-Empirical / SCF | DFT (B3LYP/6-31G*) | DFT (B3LYP/6-31G*) | |
Default Size Limit (Atoms) | 2000 | 500 | 50 | 40 | |
Content of MD Topology | |||||
Charges Derived From | None | MOPAC | Merz-Singh-Kollman | Merz-Singh-Kollman | |
Geometry | User Provided | Optimized | Optimized | Optimized | |
Non-Bonded Interactions | Bonds | Rule Based: Parameters are asigned from existing parameters with a set of rules based on atom types and geometry. | Hessian Based: Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists. | ||
Angles | |||||
Dihedrals |
Current Processing State | Completed |
Total Processing Time | 0:26:06 (hh:mm:ss) |
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