| Molecule Type | heteromolecule |
| Residue Name (RNME) | S20Y |
| Formula | C19H23N6 |
| IUPAC InChI Key | GTAUVMATUPRBAD-UHFFFAOYSA-N |
| IUPAC InChI | InChI=1S/C19H25N6/c1-24(2)12-7-13-25(18-20-14-8-3-4-9-15(14)21-18)19-22-16-10-5-6-11-17(16)23-19/h3-6,8,10,20,22,24H,7,9,11-13H2,1-2H3 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | C[NH](CCCN(C1=[N]=C2C(=CC=CC2)N1)C1=[N]=C2C(=CC=CC2)N1)C |
| Number of atoms | 48 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 2022647 |
| ChEMBL ID | 2396910 |
| 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 | 4:18:06 (hh:mm:ss) |
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