C16H8F3INO2S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JGZ5
FormulaC16H8F3INO2S
IUPAC InChI Key
ZXZDVJOSOQIVKC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H10F3INO2S/c17-10-6-11(18)16-15(14(10)19)21-12(24-16)4-7-1-8(5-13(22)23)3-9(20)2-7/h1-3,6,16H,4-5H2,(H,22,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)Cc1cc(CC2=[N]=C3C(=C(F)C=C([C@@H]3F)F)S2)cc(c1)I
Number of atoms32
Net Charge-1
Forcefieldmultiple
Molecule ID229922
ChEMBL ID 45290
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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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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