Molecule Type | heteromolecule |
Residue Name (RNME) | MXJU |
Formula | C11H16N6S2 |
IUPAC InChI Key | RGXTYEJLPJDHDO-MDWZMJQESA-N |
IUPAC InChI | InChI=1S/C11H17N6S2/c1-8(9-6-4-5-7-12-9)13-14-10(18)15-16-11(19)17(2)3/h4,6-7H,5H2,1-3H3,(H,16,19)(H2,14,15,18)/b13-8+ |
IUPAC Name | |
Common Name | N,N-Dimethyl-2-({(2E)-2-[1-(2-pyridinyl)ethylidene]hydrazinocarbonothioyl)hydrazinecarbothioamide |
Canonical SMILES (Daylight) | S/C(=N\N=C(\N(C)C)/S)/N/N=C(/C1=[N]=CCC=C1)\C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 307154 |
ChemSpider ID | 7832768 |
ChEMBL ID | 77927 |
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, 12:44:14 (hh:mm:ss) |
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