Molecule Type | heteromolecule |
Residue Name (RNME) | PI8V |
Formula | C16H14N3O |
IUPAC InChI Key | OLNKWHQCOQXLSS-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H15N3O/c1-2-6-14(7-3-1)15-8-4-5-9-16(15)20-11-10-19-13-17-12-18-19/h1-9,12-13H,10-11H2 |
IUPAC Name | 1-[2-(2-phenylphenoxy)ethyl]-1,2,4-triazole |
Common Name | 1-[2-(2-Biphenylyloxy)ethyl]-1H-1,2,4-triazole |
Canonical SMILES (Daylight) | c1ccc(cc1)c1ccccc1OCCn1cncn1 |
Number of atoms | 34 |
Net Charge | -1 |
Forcefield | multiple |
Molecule ID | 323417 |
ChemSpider ID | 845901 |
ChEMBL ID | 1409160 |
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 | 9:19:27 (hh:mm:ss) |
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