(2S)-(4-Chlorophenyl)[3-(trifluoromethyl)-2-quinoxalinyl]acetonitrile | C17H9ClF3N3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HF82
FormulaC17H9ClF3N3
IUPAC InChI Key
LMTHTRSFBFLKNZ-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C17H9ClF3N3/c18-11-7-5-10(6-8-11)12(9-22)15-16(17(19,20)21)24-14-4-2-1-3-13(14)23-15/h1-8,12H/t12-/m0/s1
IUPAC Name
(2S)-2-(4-chlorophenyl)-2-[3-(trifluoromethyl)quinoxalin-2-yl]acetonitrile
Common Name(2S)-(4-Chlorophenyl)[3-(trifluoromethyl)-2-quinoxalinyl]acetonitrile
Canonical SMILES (Daylight)
N#C[C@H](C1=[N]=[C]2=CC=CC=[C]2=[N]=C1C(F)(F)F)c1ccc(cc1)Cl
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID241706
ChemSpider ID1216209
ChEMBL ID 1312648
Visibility Public
Molecule Tags

Format

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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Fragment-Based Charges

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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) 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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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