Molecule Type | sugar |
Residue Name (RNME) | 9ZI9 |
Formula | C24H34O27S2 |
IUPAC InChI Key | IMMYCXDOHDWJIB-RIANVPOBSA-N |
IUPAC InChI | InChI=1S/C24H38O27S2/c1-3-12(15(50-52(37,38)39)10(30)21(36)43-3)45-23-9(29)7(27)14(18(49-23)20(34)35)47-24-11(31)16(51-53(40,41)42)13(4(2)44-24)46-22-8(28)5(25)6(26)17(48-22)19(32)33/h3-18,21-31,36H,1-2H3,(H,32,33)(H,34,35)(H,37,38,39)(H,40,41,42)/t3-,4+,5-,6+,7+,8+,9-,10+,11-,12-,13-,14+,15+,16+,17-,18-,21+,22-,23-,24-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | [O-]=C([C@@H]1O[C@@H](O[C@@H]2[C@@H](C)O[C@@H]([C@H]([C@@H]2OS(=O)(=O)[O-])O)O)[C@@H]([C@@H]([C@@H]1O[C@H]1O[C@@H](C)[C@H]([C@H]([C@H]1O)OS(=O)(=O)[O-])O[C@@H]1O[C@@H](C(=[O-])O)[C@H]([C@H]([C@@H]1O)O)O)O)O)O |
Number of atoms | 87 |
Net Charge | -4 |
Forcefield | multiple |
Molecule ID | 615344 |
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 | 0:09:18 (hh:mm:ss) |
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