Molecule Type | heteromolecule |
Residue Name (RNME) | N7EC |
Formula | C16H15N3O |
IUPAC InChI Key | KYNLVYJXXIWWFM-UHFFFAOYSA-N |
IUPAC InChI | InChI=1S/C16H15N3O/c1-11-7-3-4-8-12(11)15-17-16(19-18-15)13-9-5-6-10-14(13)20-2/h3-10,18H,1-2H3 |
IUPAC Name | 3-(2-methoxyphenyl)-5-(2-methylphenyl)-1H-1,2,4-triazole |
Common Name | |
Canonical SMILES (Daylight) | COc1c([C]2=[N]=C(NN=2)c2c(cccc2)C)cccc1 |
Number of atoms | 35 |
Net Charge | 0 |
Forcefield | multiple |
Molecule ID | 304003 |
ChEMBL ID | 416727 |
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, 10:08:42 (hh:mm:ss) |
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