| Molecule Type | heteromolecule |
| Residue Name (RNME) | VZGJ |
| Formula | C18H19N3O2 |
| IUPAC InChI Key | YVDUMXXZEQDFLM-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C18H19N3O2/c1-3-14-15(4-2)21-17-10-12(7-8-16(17)20-14)18(22)19-11-13-6-5-9-23-13/h5-10H,3-4,11H2,1-2H3,(H,19,22) |
| IUPAC Name | 2,3-diethyl-N-(furan-2-ylmethyl)quinoxaline-6-carboxamide |
| Common Name | |
| Canonical SMILES (Daylight) | CCC1=[N]=[C]2=CC(=CC=[C]2=[N]=C1CC)C(=O)NCc1ccco1 |
| Number of atoms | 42 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1572430 |
| ChEMBL ID | 1306112 |
| 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 | 1:27:59 (hh:mm:ss) |
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