Molecule Type | sugar |
Residue Name (RNME) | GRI9 |
Formula | C18H26O20 |
IUPAC InChI Key | YZXWIOJWYBJKGN-IHZCMXISSA-N |
IUPAC InChI | InChI=1S/C18H26O20/c19-1-2(20)11(15(31)32)37-17(6(1)24)36-10-4(22)7(25)18(38-12(10)16(33)34)35-9(8(26)14(29)30)3(21)5(23)13(27)28/h1-12,17-26H,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/t1-,2-,3+,4-,5-,6+,7-,8+,9+,10-,11+,12+,17-,18+/m0/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | OC(=O)[C@@H]([C@@H]([C@@H]([C@@H](C(=O)O)O)O)O[C@@H]1O[C@@H](C(=O)O)[C@H]([C@H]([C@@H]1O)O)O[C@H]1O[C@@H](C(=O)O)[C@H]([C@@H]([C@H]1O)O)O)O |
Number of atoms | 64 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 849197 |
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 | 0:03:33 (hh:mm:ss) |
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