Molecule Type | heteromolecule |
Residue Name (RNME) | 0089 |
Formula | C17H14O4 |
IUPAC InChI Key | LPNBCGIVZXHHHO-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C17H14O4/c1-19-12-5-3-11(4-6-12)15-10-21-16-9-13(20-2)7-8-14(16)17(15)18/h3-10H,1-2H3 |
IUPAC Name | 7-methoxy-3-(4-methoxyphenyl)chromen-4-one |
Common Name | 7,4'-Dimethoxyisoflavone |
Canonical SMILES (Daylight) | COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303808 |
ChemSpider ID | 120191 |
ChEMBL ID | 12658 |
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, 23:30:06 (hh:mm:ss) |
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