Molecule Type | heteromolecule |
Residue Name (RNME) | 9LFX |
Formula | C13H9ClF3N5O2 |
IUPAC InChI Key | OZUIDBYXQMVWHT-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H10ClF3N5O2/c14-9-3-8(13(15,16)17)5-20-10(9)19-1-2-22-6-7(4-18)11(23)21-12(22)24/h3,5-6,8,19H,1-2H2,(H,21,23,24) |
IUPAC Name | 1-[2-[[3-chloro-5-(trifluoromethyl)pyridin-2-yl]amino]ethyl]-2,4-dioxopyrimidine-5-carbonitrile |
Common Name | |
Canonical SMILES (Daylight) | N#Cc1cn(CCNC2=[N]=[CH]=C(C=C2Cl)C(F)(F)F)c(=O)[nH]c1=O |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 241314 |
ChEMBL ID | 1299283 |
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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