Molecule Type | heteromolecule |
Residue Name (RNME) | 2Z6U |
Formula | C17H14O3 |
IUPAC InChI Key | XJSXZFXFKVCTQS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H14O3/c1-19-15-8-5-9-16-14(15)11-13(17(18)20-16)10-12-6-3-2-4-7-12/h2-9,11H,10H2,1H3 |
IUPAC Name | 5-methoxy-3-(phenylmethyl)chromen-2-one |
Common Name | 3-Benzyl-5-methoxy-2H-chromen-2-one |
Canonical SMILES (Daylight) | COc1cccc2c1cc(Cc1ccccc1)c(=O)o2 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 275460 |
ChemSpider ID | 17226846 |
ChEMBL ID | 471247 |
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, 3:51:46 (hh:mm:ss) |
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