Molecule Type | heteromolecule |
Residue Name (RNME) | LXA3 |
Formula | C14H11ClF5N3O |
IUPAC InChI Key | CWJZVZGUWJRQLK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H11ClF5N3O/c1-6-8(13(23-22-6)14(18,19)20)4-10(24)21-5-7-2-3-9(16)12(17)11(7)15/h2-3H,4-5H2,1H3,(H,21,24)(H,22,23) |
IUPAC Name | |
Common Name | N-(2-Chloro-3,4-difluorobenzyl)-2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-4-yl]acetamide |
Canonical SMILES (Daylight) | O=C(Cc1c(C)n[nH]c1C(F)(F)F)NCc1ccc(c(c1Cl)F)F |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 337922 |
ChemSpider ID | 28515617 |
ChEMBL ID | 2094248 |
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, 15:02:10 (hh:mm:ss) |
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