Molecule Type | heteromolecule |
Residue Name (RNME) | 72L8 |
Formula | C13H15BrN4O2 |
IUPAC InChI Key | KDKPGIRUOACYKT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H15BrN4O2/c1-7-4-10(8(2)9(3)12(7)14)20-5-11(19)17-13-15-6-16-18-13/h4,6H,5H2,1-3H3,(H2,15,16,17,18,19) |
IUPAC Name | |
Common Name | 2-(4-Bromo-2,3,5-trimethylphenoxy)-N-(1H-1,2,4-triazol-5-yl)acetamide |
Canonical SMILES (Daylight) | Cc1c(Br)c(cc(c1C)OCC(=O)Nc1nnc[nH]1)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 329451 |
ChemSpider ID | 13122403 |
ChEMBL ID | 1590519 |
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 days, 1:24:13 (hh:mm:ss) |
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