Molecule Type | heteromolecule |
Residue Name (RNME) | KKQT |
Formula | C13H12ClF3N2O2 |
IUPAC InChI Key | NPHUCJPYIPAGKP-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H13ClF3N2O2/c14-10-6-9(13(15,16)17)7-18-12(10)19-3-1-8(2-4-19)5-11(20)21/h5-7,9H,1-4H2,(H,20,21) |
IUPAC Name | 2-[1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperidin-4-ylidene]acetic acid |
Common Name | {1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-piperidinylideneaceticacid |
Canonical SMILES (Daylight) | OC(=O)/C=C/1\CCN(CC1)C1=[N]=[CH]=C(C=C1Cl)C(F)(F)F |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 244175 |
ChemSpider ID | 1218726 |
ChEMBL ID | 1418683 |
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 | 34 days, 22:59:59 (hh:mm:ss) |
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