Molecule Type | heteromolecule |
Residue Name (RNME) | DBN6 |
Formula | C15H12N6S |
IUPAC InChI Key | KURIGBLIMFSNHA-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H13N6S/c1-10-2-4-12(5-3-10)17-14-20-21-13(18-19-15(21)22-14)11-6-8-16-9-7-11/h2-6,8-9H,7H2,1H3,(H,17,20) |
IUPAC Name | |
Common Name | N-(4-Methylphenyl)-3-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-amine |
Canonical SMILES (Daylight) | Cc1ccc(cc1)Nc1nn2c(s1)nnc2C1=CC=[N]=[CH]=C1 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 299038 |
ChemSpider ID | 58115639 |
ChEMBL ID | 3329557 |
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 | 2 days, 6:40:12 (hh:mm:ss) |
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