| Molecule Type | heteromolecule |
| Residue Name (RNME) | NQKJ |
| Formula | C18H18FN5O |
| IUPAC InChI Key | PVOVNKBAEJPTMA-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C18H20FN5O/c19-14-4-5-17(20-11-14)23-9-7-22(8-10-23)13-16(25)15-12-21-18-3-1-2-6-24(15)18/h1-4,6,11-12,22H,5,7-10,13H2 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | FC1=CCC(=[N]=C1)N1CC[NH](CC1)CC(=O)c1cnc2n1cccc2 |
| Number of atoms | 43 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1748897 |
| ChEMBL ID | 2377617 |
| 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 | 5:46:10 (hh:mm:ss) |
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