| Molecule Type | heteromolecule |
| Residue Name (RNME) | 416G |
| Formula | C22H15N4O3S2 |
| IUPAC InChI Key | VQRXPSLBRFLFNI-WRAMULFQSA-N |
| IUPAC InChI | InChI=1S/C22H18N4O3S2/c27-21(28)18-6-3-5-15(23-18)13-8-9-20-14(12-13)16(10-11-31(20)29)25-26-22-24-17-4-1-2-7-19(17)30-22/h1-3,6-9,12,26H,4-5,10-11H2,(H,27,28)/b25-16-/t31-/m0/s1 |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC(=O)C1=[N]=C(CC=C1)c1ccc2c(c1)/C(=N\NC1=[N]=C3C(=CC=CC3)S1)/CC[S@@]2=O |
| Number of atoms | 46 |
| Net Charge | -1 |
| Forcefield | multiple |
| Molecule ID | 2022693 |
| ChEMBL ID | 2398258 |
| 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 | 3:22:03 (hh:mm:ss) |
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