Molecule Type | heteromolecule |
Residue Name (RNME) | 5RYI |
Formula | C11H8Br2O3S |
IUPAC InChI Key | ICIADRLGZWMXMK-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C11H8Br2O3S/c12-5-8-10(6-13)17(15,16)9-4-2-1-3-7(9)11(8)14/h1-4H,5-6H2 |
IUPAC Name | |
Common Name | 2,3-Bis(bromomethyl)-4H-thiochromen-4-one1,1-dioxide |
Canonical SMILES (Daylight) | BrCC1=C(CBr)S(=O)(=O)c2c(C1=O)cccc2 |
Number of atoms | 25 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 73692 |
ChemSpider ID | 23239085 |
ChEMBL ID | 354067 |
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 | 16:20:05 (hh:mm:ss) |
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