Molecule Type | heteromolecule |
Residue Name (RNME) | ZXJ3 |
Formula | C20H20N2O |
IUPAC InChI Key | UKUJVSJRLNQXDR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C20H20N2O/c1-3-17-14(2)19(16-11-7-8-12-18(16)22-17)20(23)21-13-15-9-5-4-6-10-15/h4-12H,3,13H2,1-2H3,(H,21,23) |
IUPAC Name | 2-ethyl-3-methyl-N-(phenylmethyl)quinoline-4-carboxamide |
Common Name | |
Canonical SMILES (Daylight) | CCC1=[N]=[C]2=CC=CC=C2C(=C1C)C(=O)NCc1ccccc1 |
Number of atoms | 43 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 1727212 |
ChEMBL ID | 1493670 |
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 | 2:28:01 (hh:mm:ss) |
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