| Molecule Type | heteromolecule |
| Residue Name (RNME) | QUHH |
| Formula | C16H21N5 |
| IUPAC InChI Key | WIOYPCJBJJRBFS-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C16H21N5/c1-4-10-20(11-5-2)15-16-19-18-12(3)21(16)14-9-7-6-8-13(14)17-15/h6-9H,4-5,10-11H2,1-3H3 |
| IUPAC Name | 1-methyl-N,N-dipropyl-[1,2,4]triazolo[3,4-c]quinoxalin-4-amine |
| Common Name | |
| Canonical SMILES (Daylight) | CCCN(C1=[N]=[C]2=CC=CC=C2n2c1nnc2C)CCC |
| Number of atoms | 42 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1575436 |
| ChEMBL ID | 1374249 |
| 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 | 2:13:26 (hh:mm:ss) |
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