| Molecule Type | heteromolecule |
| Residue Name (RNME) | 7N6H |
| Formula | C18H23N5O |
| IUPAC InChI Key | DLPYVYIPKYGXBN-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C18H24N5O/c24-18(8-3-6-15-5-1-2-11-19-15)23-13-9-16(10-14-23)21-17-7-4-12-20-22-17/h1-2,4,7,11-12,16H,3,5-6,8-10,13-14H2,(H,21,22) |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | c1ccc(nn1)N[C@H]1CCN(CC1)C(=O)CCCC1=[N]=CC=CC1 |
| Number of atoms | 47 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 2031124 |
| ChEMBL ID | 3457632 |
| 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 | 3:19:23 (hh:mm:ss) |
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