Molecule Type | heteromolecule |
Residue Name (RNME) | 92BS |
Formula | C15H12N4O2S |
IUPAC InChI Key | CTWBSLRVLSAVNF-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H12N4O2S/c1-2-20-11-7-5-10(6-8-11)14-18-19-13(12-4-3-9-21-12)16-17-15(19)22-14/h3-9H,2H2,1H3 |
IUPAC Name | 6-(4-ethoxyphenyl)-3-furan-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole |
Common Name | 6-(4-Ethoxyphenyl)-3-(2-furyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole |
Canonical SMILES (Daylight) | CCOc1ccc(cc1)c1nn2c(s1)nnc2c1ccco1 |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298781 |
ChemSpider ID | 815269 |
ChEMBL ID | 3311062 |
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, 21:06:15 (hh:mm:ss) |
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