Molecule Type | heteromolecule |
Residue Name (RNME) | CA50 |
Formula | C17H16BrNO2 |
IUPAC InChI Key | GTYWJXAZHKHGSO-CSKARUKUSA-N |
IUPAC InChI | InChI=1S/C17H16BrNO2/c1-21-16-9-7-13(11-15(16)18)8-10-17(20)19-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H,19,20)/b10-8+ |
IUPAC Name | (E)-3-(3-bromo-4-methoxyphenyl)-N-(phenylmethyl)prop-2-enamide 3-(3-bromo-4-methoxyphenyl)-N-(phenylmethyl)prop-2-enamide |
Common Name | |
Canonical SMILES (Daylight) | COc1ccc(cc1Br)/C=C/C(=O)NCc1ccccc1 |
Number of atoms | 37 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 873281 |
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 | 17:11:56 (hh:mm:ss) |
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