Molecule Type | heteromolecule |
Residue Name (RNME) | 1VMS |
Formula | C14H15NOS |
IUPAC InChI Key | ASFWFWFCFCPZQE-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H15NOS/c1-10-11(2)15(8-7-14(10)16)12-5-4-6-13(9-12)17-3/h4-9H,1-3H3 |
IUPAC Name | 2,3-dimethyl-1-(3-methylsulfanylphenyl)pyridin-4-one |
Common Name | 2,3-Dimethyl-1-[3-(methylsulfanyl)phenyl]-4(1H)-pyridinone |
Canonical SMILES (Daylight) | CSc1cccc(c1)n1ccc(=O)c(c1C)C |
Number of atoms | 32 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 214850 |
ChemSpider ID | 1215003 |
ChEMBL ID | 1880462 |
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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