Molecule Type | heteromolecule |
Residue Name (RNME) | QUIH |
Formula | C10H20N4S |
IUPAC InChI Key | IYJYMSFBCJIDPX-FNCQTZNRSA-N |
IUPAC InChI | InChI=1S/C10H20N4S/c1-9(2)5-15-6-10(3,4)8(14-12)7(9)13-11/h5-6,11-12H2,1-4H3/b13-7+,14-8+ |
IUPAC Name | (Z)-[(5Z)-5-hydrazinylidene-3,3,6,6-tetramethylthiepan-4-ylidene]hydrazine |
Common Name | (1Z,1'Z)-1,1'-(3,3,6,6-Tetramethyl-4,5-thiepanediylidene)dihydrazine |
Canonical SMILES (Daylight) | N/N=C/1\C(=N/N)\C(C)(C)CSCC1(C)C |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 335290 |
ChemSpider ID | 5264259 |
ChEMBL ID | 1969350 |
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 | 17:06:07 (hh:mm:ss) |
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