Molecule Type | heteromolecule |
Residue Name (RNME) | G7WP |
Formula | C17H14O4 |
IUPAC InChI Key | QXJMWAGIFVRLTO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H14O4/c1-10-13(20-2)9-15-16(17(10)19)12(18)8-14(21-15)11-6-4-3-5-7-11/h3-9,19H,1-2H3 |
IUPAC Name | 5-hydroxy-7-methoxy-6-methyl-2-phenylchromen-4-one |
Common Name | 5-Hydroxy-7-methoxy-6-methylflavon |
Canonical SMILES (Daylight) | COc1cc2c(c(O)c1C)c(=O)cc(o2)c1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 307246 |
ChemSpider ID | 328118 |
ChEMBL ID | 76553 |
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 | 2 days, 3:43:58 (hh:mm:ss) |
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