C24H36F2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)I2P5
FormulaC24H36F2O
IUPAC InChI Key
FDNSXGJAVAUPJG-HKJRMUSSSA-N
IUPAC InChI
InChI=1S/C24H36F2O/c1-3-5-6-17-7-9-18(10-8-17)19-11-13-20(14-12-19)21-15-16-22(27-4-2)24(26)23(21)25/h15-20H,3-14H2,1-2H3/t17-,18-,19-,20+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@@H](CC1)c1ccc(c(c1F)F)OCC
Number of atoms63
Net Charge0
Forcefieldmultiple
Molecule ID1633516
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 Time0:04:08 (hh:mm:ss)

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Calculated Solvation Free Energy

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