Molecule Type | heteromolecule |
Residue Name (RNME) | 5FXX |
Formula | C18H17NO3 |
IUPAC InChI Key | MZDPFYJMQPWMJH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H17NO3/c1-19-11-16(12-4-6-13(21-2)7-5-12)18(20)15-9-8-14(22-3)10-17(15)19/h4-11H,1-3H3 |
IUPAC Name | 7-methoxy-3-(4-methoxyphenyl)-1-methylquinolin-4-one |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1)c1cn(C)c2c(c1=O)ccc(c2)OC |
Number of atoms | 39 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 763331 |
ChEMBL ID | 3326302 |
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 | 12:27:00 (hh:mm:ss) |
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