Molecule Type | heteromolecule |
Residue Name (RNME) | MHSJ |
Formula | C15H14BrN2O2 |
IUPAC InChI Key | IIBZTYUIHARCEJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H15BrN2O2/c1-10-7-13(8-11(2)15(10)16)20-9-14(19)18-12-3-5-17-6-4-12/h3-8H,9H2,1-2H3,(H,17,18,19) |
IUPAC Name | 2-(4-bromo-3,5-dimethylphenoxy)-N-pyridin-4-ylacetamide |
Common Name | 2-(4-Bromo-3,5-dimethylphenoxy)-N-(4-pyridinyl)acetamide |
Canonical SMILES (Daylight) | O=C(Nc1ccncc1)COc1cc(C)c(c(c1)C)Br |
Number of atoms | 34 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 323342 |
ChemSpider ID | 702845 |
ChEMBL ID | 1407286 |
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 | 10:15:40 (hh:mm:ss) |
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