Molecule Type | heteromolecule |
Residue Name (RNME) | 7XEY |
Formula | C14H13N3O2S |
IUPAC InChI Key | LDDIAGDYZRPALL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C14H13N3O2S/c1-2-18-11-7-5-10(6-8-11)17-13(15-16-14(17)20)12-4-3-9-19-12/h3-9H,2H2,1H3,(H,16,20) |
IUPAC Name | |
Common Name | 4-(4-Ethoxyphenyl)-5-(2-furyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione |
Canonical SMILES (Daylight) | CCOc1ccc(cc1)n1c(S)nnc1c1ccco1 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248171 |
ChemSpider ID | 574185 |
ChEMBL ID | 1578769 |
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, 20:59:52 (hh:mm:ss) |
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