| Molecule Type | heteromolecule |
| Residue Name (RNME) | 8Q46 |
| Formula | C21H20N3 |
| IUPAC InChI Key | WEIFCSHQKHTZTH-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C21H22N3/c1-2-9-19(10-3-1)11-8-16-24(17-20-12-4-6-14-22-20)18-21-13-5-7-15-23-21/h1-7,9-10,14-15,24H,12-13,16-18H2 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | c1ccc(cc1)C#CC[NH](CC1=[N]=CC=CC1)CC1=[N]=CC=CC1 |
| Number of atoms | 44 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 1713830 |
| ChEMBL ID | 582475 |
| 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 | 2:49:53 (hh:mm:ss) |
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