(4S)-6-Chloro-4-(phenylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one | C17H9ClF3NO2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TVMM
FormulaC17H9ClF3NO2
IUPAC InChI Key
DRPGAFHTQXUJMY-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C17H9ClF3NO2/c18-12-6-7-14-13(10-12)16(17(19,20)21,24-15(23)22-14)9-8-11-4-2-1-3-5-11/h1-7,10H,(H,22,23)/t16-/m0/s1
IUPAC Name
(4S)-6-chloro-4-(2-phenylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Common Name(4S)-6-Chloro-4-(phenylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one
Canonical SMILES (Daylight)
O=C1Nc2ccc(cc2[C@@](O1)(C#Cc1ccccc1)C(F)(F)F)Cl
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID231885
ChemSpider ID418842
ChEMBL ID 99784
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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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