Molecule Type | heteromolecule |
Residue Name (RNME) | 76TC |
Formula | C16H14N4S |
IUPAC InChI Key | PAEBFMYBIMNXQL-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H14N4S/c1-11(17)18-16-20-19-15(21-16)14-10-6-5-9-13(14)12-7-3-2-4-8-12/h2-10H,1H3,(H2,17,18,20) |
IUPAC Name | |
Common Name | N-[5-(2-Biphenylyl)-1,3,4-thiadiazol-2-yl]ethanimidamide |
Canonical SMILES (Daylight) | CC(=N)Nc1nnc(s1)c1ccccc1c1ccccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 303783 |
ChemSpider ID | 23111873 |
ChEMBL ID | 12058 |
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, 18:30:50 (hh:mm:ss) |
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