Molecule Type | heteromolecule |
Residue Name (RNME) | XJ0I |
Formula | C16H8O2S2 |
IUPAC InChI Key | JOUDBUYBGJYFFP-FOCLMDBBSA-N |
IUPAC InChI | InChI=1S/C16H8O2S2/c17-13-9-5-1-3-7-11(9)19-15(13)16-14(18)10-6-2-4-8-12(10)20-16/h1-8H/b16-15+ |
IUPAC Name | (2E)-2-(3-oxo-1-benzothiophen-2-ylidene)-1-benzothiophen-3-one |
Common Name | Thioindigo |
Canonical SMILES (Daylight) | c1cc2C(=O)/C(=C/3\Sc4c(C3=O)cccc4)/Sc2cc1 |
Number of atoms | 28 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304052 |
ChemSpider ID | 4527286 |
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, 8:02:21 (hh:mm:ss) |
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