Molecule Type | heteromolecule |
Residue Name (RNME) | 9MPG |
Formula | C15H16N3OS |
IUPAC InChI Key | UPLPYKFRPSBNAN-LFIBNONCSA-N |
IUPAC InChI | InChI=1S/C15H16N3OS/c1-20-14-7-5-13(6-8-14)11-16-17-15(19)12-18-9-3-2-4-10-18/h2-11H,12H2,1H3,(H,17,19)/b16-11+ |
IUPAC Name | N-[(4-methylsulfanylphenyl)methylideneamino]-2-pyridin-1-ium-1-ylacetamide |
Common Name | |
Canonical SMILES (Daylight) | CSc1ccc(cc1)/C=N/NC(=O)C[n+]1ccccc1 |
Number of atoms | 36 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 344685 |
ChEMBL ID | 3306106 |
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 | 1 day, 3:42:01 (hh:mm:ss) |
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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.
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