C22H19F17O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3JJX
FormulaC22H19F17O2
IUPAC InChI Key
NXEKGRNINXERRV-NWDGAFQWSA-N
IUPAC InChI
InChI=1S/C22H19F17O2/c1-11(13-6-4-3-5-7-13)10-12(2)14(40)41-9-8-15(23,24)16(25,26)17(27,28)18(29,30)19(31,32)20(33,34)21(35,36)22(37,38)39/h3-7,11-12H,8-10H2,1-2H3/t11-,12+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@@H](C[C@@H](c1ccccc1)C)C)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
Number of atoms60
Net Charge0
Forcefieldmultiple
Molecule ID365328
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 Time0:14:29 (hh:mm:ss)

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