Molecule Type | heteromolecule |
Residue Name (RNME) | 9CQJ |
Formula | C15H14BrN2O2 |
IUPAC InChI Key | BKKRVITVWBFKFM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H15BrN2O2/c1-11-3-2-4-14(7-11)20-6-5-18-15(19)12-8-13(16)10-17-9-12/h2-4,7-10H,5-6H2,1H3,(H,18,19) |
IUPAC Name | 5-bromo-N-[2-(3-methylphenoxy)ethyl]pyridine-3-carboxamide |
Common Name | 5-Bromo-N-[2-(3-methylphenoxy)ethyl]nicotinamide |
Canonical SMILES (Daylight) | Cc1cccc(c1)OCCNC(=O)c1cncc(c1)Br |
Number of atoms | 34 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 323318 |
ChemSpider ID | 1422812 |
ChEMBL ID | 1406755 |
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 | 10:16:04 (hh:mm:ss) |
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