C28H36F2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XZXP
FormulaC28H36F2
IUPAC InChI Key
UNLAPPVJQDIYNK-AGJYPBCPSA-N
IUPAC InChI
InChI=1S/C28H36F2/c1-2-3-4-20-5-7-21(8-6-20)22-9-11-23(12-10-22)24-13-15-25(16-14-24)26-17-18-27(29)28(30)19-26/h13-23H,2-12H2,1H3/t20-,21-,22-,23+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCC[C@@H]1CC[C@H](CC1)[C@@H]1CC[C@@H](CC1)c1ccc(cc1)c1ccc(c(c1)F)F
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID1633483
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 Time0:03:20 (hh:mm:ss)

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Calculated Solvation Free Energy

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