Molecule Type | heteromolecule |
Residue Name (RNME) | 9N8D |
Formula | C13H15N2OS |
IUPAC InChI Key | UCKMZGSMMORZRJ-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C13H16N2OS/c1-14(2)11-5-7-15(8-6-11)10-12(16)13-4-3-9-17-13/h3-7,9H,8,10H2,1-2H3 |
IUPAC Name | 2-(4-dimethylaminopyridin-1-ium-1-yl)-1-thiophen-2-ylethanone |
Common Name | |
Canonical SMILES (Daylight) | CN(c1cc[n+](cc1)CC(=O)c1cccs1)C |
Number of atoms | 32 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 207083 |
ChEMBL ID | 1198326 |
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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