Molecule Type | heteromolecule |
Residue Name (RNME) | FL49 |
Formula | C20H17NO4 |
IUPAC InChI Key | ZDVLWNGDRUIEGR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H17NO4/c1-13(22)15-8-10-19(24-2)16(11-15)12-25-20(23)18-9-7-14-5-3-4-6-17(14)21-18/h3-11H,12H2,1-2H3 |
IUPAC Name | (5-acetyl-2-methoxyphenyl)methyl quinoline-2-carboxylate |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1COC(=O)[C]1=CC=c2c(=[N]=1)cccc2)C(=O)C |
Number of atoms | 42 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1572405 |
ChEMBL ID | 1305678 |
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 | 3:48:05 (hh:mm:ss) |
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