C20H17ClFN5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BMPK
FormulaC20H17ClFN5
IUPAC InChI Key
VONLZMRTAGWEHK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17ClFN5/c1-11-4-6-15(10-16(11)22)23-19-20(27-13(3)8-12(2)26-27)25-18-9-14(21)5-7-17(18)24-19/h4-10,23H,1-3H3
IUPAC Name
6-chloro-3-(3,5-dimethylpyrazol-1-yl)-N-(3-fluoro-4-methylphenyl)quinoxalin-2-amine
Common Name
Canonical SMILES (Daylight)
ClC1=CC=[C]2=[N]=C(C(=[N]=[C]2=C1)n1nc(cc1C)C)Nc1ccc(c(c1)F)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1807996
ChEMBL ID 1711884
Visibility Public
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1H NMR Spectrum

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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) 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
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Current Processing StateCompleted
Total Processing Time3:20:04 (hh:mm:ss)

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