Molecule Type | heteromolecule |
Residue Name (RNME) | K1PN |
Formula | C16H12FN3O2S |
IUPAC InChI Key | ZUPPEAAJSNIYNW-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H12FN3O2S/c17-11-3-1-10(2-4-11)15-18-19-16(23)20(15)12-5-6-13-14(9-12)22-8-7-21-13/h1-6,9H,7-8H2,(H,19,23) |
IUPAC Name | |
Common Name | 4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-(4-fluorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione |
Canonical SMILES (Daylight) | Fc1ccc(cc1)c1nnc(S)n1c1ccc2c(c1)OCCO2 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 326139 |
ChemSpider ID | 1532694 |
ChEMBL ID | 1488694 |
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, 14:38:56 (hh:mm:ss) |
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