Molecule Type | sugar |
Residue Name (RNME) | FVVK |
Formula | C30H50O25 |
IUPAC InChI Key | FTTUBRHJNAGMKL-RJIDMKNSSA-N |
IUPAC InChI | InChI=1S/C30H50O25/c31-7-1-46-26(20(39)13(7)32)52-9-3-48-28(22(41)15(9)34)54-11-5-50-30(24(43)17(11)36)55-12-6-49-29(23(42)18(12)37)53-10-4-47-27(21(40)16(10)35)51-8-2-45-25(44)19(38)14(8)33/h7-44H,1-6H2/t7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19-,20-,21-,22-,23-,24-,25-,26+,27+,28+,29+,30+/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@H]1[C@@H](OC[C@H]([C@@H]1O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O |
Number of atoms | 105 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 701560 |
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 | 0:11:02 (hh:mm:ss) |
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