Molecule Type | heteromolecule |
Residue Name (RNME) | W0HO |
Formula | C22H20F2N4O2 |
IUPAC InChI Key | XYOOEZMSCBDSPN-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C22H21F2N4O2/c1-13-7-15(3-5-17(13)23)10-25-21(29)19-9-20(28-12-27-19)22(30)26-11-16-4-6-18(24)14(2)8-16/h3-8,12H,9-11H2,1-2H3,(H,25,29)(H,26,30) |
IUPAC Name | |
Common Name | N,N'-Bis(4-fluoro-3-methylbenzyl)-4,6-pyrimidinedicarboxamide |
Canonical SMILES (Daylight) | Fc1c(cc(cc1)CNC(=O)C1=[N]=[CH]=[N]=C(C1)C(=O)NCc1ccc(c(c1)C)F)C |
Number of atoms | 50 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 313489 |
ChemSpider ID | 4451139 |
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, 7:08:36 (hh:mm:ss) |
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