| Molecule Type | heteromolecule |
| Residue Name (RNME) | XV3S |
| Formula | C19H18N4O2S |
| IUPAC InChI Key | WMXWPFRDLCGIDK-SANMLTNESA-N |
| IUPAC InChI | InChI=1S/C19H18N4O2S/c1-13-17(20-8-7-18(13)25-2)12-26(24)19-21-15-6-5-14(11-16(15)22-19)23-9-3-4-10-23/h3-11,21H,12H2,1-2H3/t26-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | COC1=CC=[N]=[C](=C1C)C[S@+](=[O-])C1=[N]=[C]2=CC(=CC=C2N1)n1cccc1 |
| Number of atoms | 44 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 515395 |
| ChEMBL ID | 2106370 |
| Clinial Phase (ChEMBL) | 3 |
| 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 | 34 days, 22:59:59 (hh:mm:ss) |
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