Molecule Type | heteromolecule |
Residue Name (RNME) | HVJ3 |
Formula | C7H4BrCl3S |
IUPAC InChI Key | INIATLNNCALISB-GBXIJSLDSA-N |
IUPAC InChI | InChI=1S/C7H4BrCl3S/c8-2-1-3(9)5-4(2)6(10)12-7(5)11/h2-3H,1H2/t2-,3+/m1/s1 |
IUPAC Name | (4S,6R)-6-bromo-1,3,4-trichloro-5,6-dihydro-4H-cyclopenta[c]thiophene |
Common Name | (4R,6S)-4-Bromo-1,3,6-trichloro-5,6-dihydro-4H-cyclopenta[c]thiophene |
Canonical SMILES (Daylight) | Br[C@@H]1C[C@@H](c2c1c(Cl)sc2Cl)Cl |
Number of atoms | 16 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 42788 |
ChemSpider ID | 352120 |
ChEMBL ID | 1976979 |
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 | 17 days, 4:41:06 (hh:mm:ss) |
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