| Molecule Type | heteromolecule |
| Residue Name (RNME) | 6SMC |
| Formula | C22H17N5O2S |
| IUPAC InChI Key | CNAWXCPFAURARK-QQXSKIMKSA-N |
| IUPAC InChI | InChI=1S/C22H17N5O2S/c28-21(29)18-10-11-23-20(24-18)14-9-8-13-4-3-6-16(15(13)12-14)26-27-22-25-17-5-1-2-7-19(17)30-22/h1-2,5,7-12,27H,3-4,6H2,(H,28,29)/b26-16- |
| IUPAC Name | |
| Common Name | |
| Canonical SMILES (Daylight) | OC(=O)[C]1=CC=[N]=[C](=[N]=1)c1ccc2c(c1)/C(=N\NC1=[N]=[C]3=CC=CC=C3S1)/CCC2 |
| Number of atoms | 47 |
| Net Charge | 0 |
| Forcefield | multiple |
| Molecule ID | 2022694 |
| ChEMBL ID | 2398262 |
| 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 | 3:02:25 (hh:mm:ss) |
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