Molecule Type | heteromolecule |
Residue Name (RNME) | BF5Z |
Formula | C15H13N3O2 |
IUPAC InChI Key | WGEZCWVAUDKEAB-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C15H14N3O2/c1-19-12-7-5-11(6-8-12)10-14-17-15(18-20-14)13-4-2-3-9-16-13/h2-3,5-9H,4,10H2,1H3 |
IUPAC Name | 2-[5-[(4-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]pyridine |
Common Name | 2-[5-(4-Methoxybenzyl)-1,2,4-oxadiazol-3-yl]pyridine |
Canonical SMILES (Daylight) | COc1ccc(cc1)CC1=[N]=[C](=NO1)[C]1=CC=CC=[N]=1 |
Number of atoms | 33 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 248140 |
ChemSpider ID | 923397 |
ChEMBL ID | 1578077 |
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, 6:09:01 (hh:mm:ss) |
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