C28H26F6O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)M1SL
FormulaC28H26F6O
IUPAC InChI Key
XHXFGIMHPWXQJT-HDICACEKSA-N
IUPAC InChI
InChI=1S/C28H26F6O/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(29)14-21)22-15-25(30)27(26(31)16-22)35-28(32,33)34/h8-18H,2-7H2,1H3/t17-,18+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1CC[C@@H](CC1)c1ccc(cc1)c1ccc(c(c1)F)c1cc(F)c(c(c1)F)OC(F)(F)F
Number of atoms61
Net Charge0
Forcefieldmultiple
Molecule ID1633511
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:03:11 (hh:mm:ss)

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Calculated Solvation Free Energy

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