Molecule Type | heteromolecule |
Residue Name (RNME) | O9H2 |
Formula | C14H16N2OS2 |
IUPAC InChI Key | BMHPYJQNVAIYTK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H16N2OS2/c17-14-15-11-5-4-10(8-12(11)19-14)9-13(18)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,9H2,(H,15,17) |
IUPAC Name | 6-(2-piperidin-1-yl-2-sulfanylideneethyl)-3H-1,3-benzothiazol-2-one |
Common Name | 6-[2-(1-Piperidinyl)-2-thioxoethyl]-1,3-benzothiazol-2(3H)-one |
Canonical SMILES (Daylight) | S=C(N1CCCCC1)Cc1ccc2c(c1)sc(=O)[nH]2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335782 |
ChemSpider ID | 346979 |
ChEMBL ID | 1982323 |
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 | 2 days, 11:59:38 (hh:mm:ss) |
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