Molecule Type | heteromolecule |
Residue Name (RNME) | CCLA |
Formula | C12H10N6 |
IUPAC InChI Key | SLJXEOZCCQXZNX-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C12H12N6/c1-3-7-13-9(5-1)11-15-17-12(18-16-11)10-6-2-4-8-14-10/h1-3,6-8H,4-5H2,(H,15,16)(H,17,18) |
IUPAC Name | 3,6-di(pyridin-2-yl)-1,4-dihydro-1,2,4,5-tetrazine |
Common Name | 3,6-Di(2-pyridinyl)-1,4-dihydro-1,2,4,5-tetrazine |
Canonical SMILES (Daylight) | C1=CC=[C](=[N]=C1)c1n[nH]c(n[nH]1)[C]1=CC=CC=[N]=1 |
Number of atoms | 28 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 131057 |
ChemSpider ID | 252578 |
ChEMBL ID | 1307262 |
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 | 6:56:19 (hh:mm:ss) |
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