Molecule Type | heteromolecule |
Residue Name (RNME) | 54CR |
Formula | C11H14N3O3S |
IUPAC InChI Key | RHYYIBWPHOCVGX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H15N3O3S/c1-18(16,17)14-8-6-13(7-9-14)11(15)10-2-4-12-5-3-10/h2-5H,6-9H2,1H3 |
IUPAC Name | (4-methylsulfonylpiperazin-1-yl)-pyridin-4-ylmethanone |
Common Name | [4-(Methylsulfonyl)-1-piperazinyl](4-pyridinyl)methanone |
Canonical SMILES (Daylight) | O=C(c1ccncc1)N1CCN(CC1)S(=O)(=O)C |
Number of atoms | 32 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 241885 |
ChemSpider ID | 560888 |
ChEMBL ID | 1322150 |
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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