C23H37F3N2O3S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T10F
FormulaC23H37F3N2O3S
IUPAC InChI Key
OIKBMZATHXLVGI-HXHSLFKSSA-N
IUPAC InChI
InChI=1S/C23H37F3N2O3S/c1-4-6-7-8-9-10-11-14-18-27-22(29)21(5-2)16-19-28-32(30,31)20(3)15-12-13-17-23(24,25)26/h4,6-8,12-13,15,17,20-21,28H,5,9-11,14,16,18-19H2,1-3H3,(H,27,29)/b6-4+,8-7+,15-12+,17-13+/t20-,21+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C=C/C=C/CCCCCNC(=O)[C@@H](CCNS(=O)(=O)[C@H](/C=C/C=C/C(F)(F)F)C)CC
Number of atoms69
Net Charge0
Forcefieldmultiple
Molecule ID1652503
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 Time0:03:05 (hh:mm:ss)

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