Molecule Type | heteromolecule |
Residue Name (RNME) | XWTO |
Formula | C20H20O8 |
IUPAC InChI Key | WGLRJONCGNNMKL-VOTSOKGWSA-N |
IUPAC InChI | InChI=1S/C20H20O8/c1-6-7-14-19(26-4)18(22)13(10-28-14)17(21)16-12(20(23)27-5)8-11(24-2)9-15(16)25-3/h6-10H,1-5H3/b7-6+ |
IUPAC Name | methyl 3,5-dimethoxy-2-[5-methoxy-4-oxo-6-[(E)-prop-1-enyl]pyran-3-carbonyl]benzoate |
Common Name | |
Canonical SMILES (Daylight) | C/C=C/c1occ(c(=O)c1OC)C(=O)c1c(OC)cc(cc1C(=O)OC)OC |
Number of atoms | 48 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 868371 |
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 | 9:56:09 (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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