Molecule Type | heteromolecule |
Residue Name (RNME) | DDI4 |
Formula | C16H14N2O2S |
IUPAC InChI Key | ITILAMPBJJGSCL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H17N2O2S/c1-18-13-4-3-12(20-2)9-15(13)21-16(18)10-14(19)11-5-7-17-8-6-11/h3-5,7-9,16H,6,10H2,1-2H3 |
IUPAC Name | |
Common Name | (2E)-2-(6-Methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1-(4-pyridinyl)ethanone |
Canonical SMILES (Daylight) | COc1cc2c(cc1)N([C@H](S2)CC(=O)C1=CC=[N]=CC1)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 337938 |
ChemSpider ID | 1607139 |
ChEMBL ID | 2094522 |
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, 10:42:08 (hh:mm:ss) |
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