| Molecule Type | heteromolecule |
| Residue Name (RNME) | DCTZ |
| Formula | C16H18F3N5O2 |
| IUPAC InChI Key | HYJBMNYLJBUDFE-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C16H18F3N5O2/c1-8-5-11(16(17,18)19)14(21)15(26)24(8)7-13(25)22-6-10-3-4-12(20)23-9(10)2/h3-5H,6-7,20-21H2,1-2H3,(H,22,25) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | O=C(Cn1c(C)cc(c(c1=O)N)C(F)(F)F)NCC1=CC=[C](=[N]=C1C)N |
| Number of atoms | 44 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1769047 |
| ChEMBL ID | 44249 |
| 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 | 2:24:22 (hh:mm:ss) |
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