6-Ethyl-7-methoxy-5-methyl-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyrimidine | C13H12F3N5O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AQ13
FormulaC13H12F3N5O2
IUPAC InChI Key
LLQQTNXGCSORNT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H12F3N5O2/c1-4-7-6(2)21-5-8(17-12(21)19-10(7)22-3)9-18-11(23-20-9)13(14,15)16/h5H,4H2,1-3H3
IUPAC Name
6-ethyl-7-methoxy-5-methyl-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyrimidine
Common Name6-Ethyl-7-methoxy-5-methyl-2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]imidazo[1,2-a]pyrimidine
Canonical SMILES (Daylight)
CCC1=C(C)N2[C](=[N]=C1OC)=[N]=[C](=C2)[C]1=NOC(=[N]=1)C(F)(F)F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306486
ChemSpider ID14795441
ChEMBL ID 65482
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Topology History

Processing Information

QM Processing Stage

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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) 1000 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.

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Data

Current Processing StateCompleted
Total Processing Time2 days, 1:18:03 (hh:mm:ss)

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