Molecule Type | heteromolecule |
Residue Name (RNME) | C3K1 |
Formula | C13H14F3NO4 |
IUPAC InChI Key | WQPBIGGNRURDIF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H14F3NO4/c1-2-20-11(18)7-17-12(19)9-3-5-10(6-4-9)21-8-13(14,15)16/h3-6H,2,7-8H2,1H3,(H,17,19) |
IUPAC Name | ethyl 2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]acetate |
Common Name | EthylN-[4-(2,2,2-trifluoroethoxy)benzoyl]glycinate |
Canonical SMILES (Daylight) | FC(F)(F)COc1ccc(C(=O)NCC(=O)OCC)cc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 323414 |
ChemSpider ID | 3070320 |
ChEMBL ID | 1409057 |
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 | 9:49:28 (hh:mm:ss) |
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