| Molecule Type | heteromolecule |
| Residue Name (RNME) | HB1R |
| Formula | C14H12N3OS |
| IUPAC InChI Key | LOMQLFFCFQJBDA-JTQLQIEISA-N |
| IUPAC InChI | InChI=1S/C14H12N3OS/c1-19-13-5-4-12(7-11(13)8-15)17-14(18)10-3-2-6-16-9-10/h2-7,9-10H,1H3,(H,17,18)/t10-/m0/s1 |
| IUPAC Name | |
| Common Name | N-[3-Cyano-4-(methylsulfanyl)phenyl]nicotinamide |
| Canonical SMILES (Daylight) | N#Cc1cc(ccc1SC)NC(=O)[C@H]1C=CC=[N]=C1 |
| Number of atoms | 31 |
| Net Charge | 1 |
| Forcefield | multiple |
| Molecule ID | 197434 |
| ChemSpider ID | 2049763 |
| ChEMBL ID | 1461303 |
| 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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