Molecule Type | heteromolecule |
Residue Name (RNME) | J2T9 |
Formula | C16H12ClN3O3 |
IUPAC InChI Key | RFNWXTHDHVSSON-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H12ClN3O3/c17-13-9-5-4-8-12(13)15-19-20-16(23-15)18-14(21)10-22-11-6-2-1-3-7-11/h1-9H,10H2,(H,18,20,21) |
IUPAC Name | N-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-2-(phenoxy)acetamide |
Common Name | |
Canonical SMILES (Daylight) | N(C(=O)COc1ccccc1)c1oc(nn1)c1c(Cl)cccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 328844 |
ChEMBL ID | 1572768 |
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, 8:20:14 (hh:mm:ss) |
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