Molecule Type | heteromolecule |
Residue Name (RNME) | DPMB |
Formula | C17H14O4 |
IUPAC InChI Key | LGTXUFBDCDFQIU-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)16-10-15(18)14-8-7-13(20-2)9-17(14)21-16/h3-10H,1-2H3 |
IUPAC Name | 7-methoxy-2-(4-methoxyphenyl)chromen-4-one |
Common Name | 4',7-Dimethoxyflavone |
Canonical SMILES (Daylight) | COc1cc2oc(cc(=O)c2cc1)c1ccc(OC)cc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303929 |
ChemSpider ID | 409828 |
ChEMBL ID | 16442 |
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, 18:32:51 (hh:mm:ss) |
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