Molecule Type | heteromolecule |
Residue Name (RNME) | QGJI |
Formula | C16H14N2O2 |
IUPAC InChI Key | UQKDRAQFHIBCDS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H15N2O2/c1-10-5-3-4-6-13(10)16-18-14-8-7-12(17-11(2)19)9-15(14)20-16/h3-9,12H,1-2H3,(H,17,19) |
IUPAC Name | N-[2-(2-methylphenyl)-1,3-benzoxazol-6-yl]acetamide |
Common Name | N-[2-(2-Methylphenyl)-1,3-benzoxazol-6-yl]acetamide |
Canonical SMILES (Daylight) | CC(=O)NC1=CC=[C]2=[N]=C(OC2=C1)c1ccccc1C |
Number of atoms | 34 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 298780 |
ChemSpider ID | 4962390 |
ChEMBL ID | 3311006 |
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, 15:46:11 (hh:mm:ss) |
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