Molecule Type | heteromolecule |
Residue Name (RNME) | WY7S |
Formula | C21H22O11 |
IUPAC InChI Key | NVZYMERALZWMQC-MMIASXOFSA-N |
IUPAC InChI | InChI=1S/C21H22O11/c22-8-15-17(26)18(27)19(28)20(30-15)31-16-7-12-13(25)5-11(24)6-14(12)32-21(16,29)9-1-3-10(23)4-2-9/h1-7,15,17-20,22-29H,8H2/t15-,17-,18+,19-,20+,21-/m1/s1 |
IUPAC Name | |
Common Name | |
Canonical SMILES (Daylight) | O[C@@]1(c2ccc(cc2)O)C(=Cc2c(O1)cc(cc2O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO |
Number of atoms | 54 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304276 |
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 | 1 day, 7:40:48 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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