Molecule Type | heteromolecule |
Residue Name (RNME) | Y77I |
Formula | C7H2Cl4N2S |
IUPAC InChI Key | DUYKSYCMKGVVTR-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C7H2Cl4N2S/c8-1-2(9)4(11)6-5(3(1)10)12-7(14)13-6/h(H2,12,13,14) |
IUPAC Name | 4,5,6,7-tetrachloro-1,3-dihydrobenzimidazole-2-thione |
Common Name | 4,5,6,7-Tetrachloro-1,3-dihydro-2H-benzimidazole-2-thione |
Canonical SMILES (Daylight) | Clc1c(Cl)c(Cl)c(c2c1[nH]c(=S)[nH]2)Cl |
Number of atoms | 16 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 42778 |
ChemSpider ID | 4219100 |
ChEMBL ID | 1968749 |
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, 7:27:07 (hh:mm:ss) |
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