Molecule Type | heteromolecule |
Residue Name (RNME) | 7A7O |
Formula | C8H10ClN6S |
IUPAC InChI Key | ZGRGWXMNLPCGKE-DJWKRKHSSA-N |
IUPAC InChI | InChI=1S/C8H11ClN6S/c1-4-3-15-5(2-12-14-7(10)11)6(9)13-8(15)16-4/h2-3,12,14H,10-11H2,1H3/b5-2- |
IUPAC Name | |
Common Name | N''-[(E)-(6-Chloro-2-methylimidazo[2,1-b][1,3]thiazol-5-yl)methylene]carbonohydrazonicdiamide |
Canonical SMILES (Daylight) | Cc1cn2c(=[N]=C(/C/2=C/NNC(=[NH2])N)Cl)s1 |
Number of atoms | 26 |
Net Charge | 1 |
Forcefield | multiple |
Molecule ID | 73082 |
ChemSpider ID | 8690668 |
ChEMBL ID | 99985 |
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 | 20:32:45 (hh:mm:ss) |
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