Molecule Type | heteromolecule |
Residue Name (RNME) | _ONN |
Formula | C18H14N6S |
IUPAC InChI Key | VZIXBAGSDOEFOF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C18H15N6S/c1-2-6-13(7-3-1)10-17-22-24-16(20-21-18(24)25-17)11-23-12-19-14-8-4-5-9-15(14)23/h1-4,6-9,12H,5,10-11H2 |
IUPAC Name | |
Common Name | 1-[(6-Benzyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl)methyl]-1H-benzimidazole |
Canonical SMILES (Daylight) | c1ccc(cc1)Cc1nn2c(s1)nnc2CN1C=[N]=C2C1=CCC=C2 |
Number of atoms | 39 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 8627 |
ChemSpider ID | 741624 |
ChEMBL ID | 1379776 |
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, 14:30:59 (hh:mm:ss) |
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