| Molecule Type | heteromolecule |
| Residue Name (RNME) | ZT7E |
| Formula | C18H20N6 |
| IUPAC InChI Key | SXABBPBVVQJDIL-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C18H20N6/c1-13-8-21-15(9-20-13)10-22-18-17(11-19-12-23-18)14-4-6-16(7-5-14)24(2)3/h4-9,11-12,22H,10H2,1-3H3 |
| IUPAC Name | 5-(4-dimethylaminophenyl)-N-[(5-methylpyrazin-2-yl)methyl]pyrimidin-4-amine |
| Common Name | |
| Canonical SMILES (Daylight) | CN(c1ccc(cc1)C1=[CH]=[N]=[CH]=[N]=C1NC[C]1=[CH]=[N]=C(C=[N]=1)C)C |
| Number of atoms | 44 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 1805086 |
| ChEMBL ID | 1592388 |
| 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 | 2:38:41 (hh:mm:ss) |
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