Molecule Type | heteromolecule |
Residue Name (RNME) | EYH0 |
Formula | C13H17BrN2O2 |
IUPAC InChI Key | PMSVRKZIDVXHAH-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H17BrN2O2/c1-10-2-3-12(11(14)8-10)15-13(17)9-16-4-6-18-7-5-16/h2-3,8H,4-7,9H2,1H3,(H,15,17) |
IUPAC Name | N-(2-bromo-4-methylphenyl)-2-morpholin-4-ylacetamide |
Common Name | N-(2-Bromo-4-methylphenyl)-2-(4-morpholinyl)acetamide |
Canonical SMILES (Daylight) | Cc1ccc(c(c1)Br)NC(=O)CN1CCOCC1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 326198 |
ChemSpider ID | 748481 |
ChEMBL ID | 1490145 |
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 | 1 day, 7:38:12 (hh:mm:ss) |
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