C27H23F7O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)H2FK
FormulaC27H23F7O2
IUPAC InChI Key
PLLOLZVTTHXNNZ-OYHNWAKOSA-N
IUPAC InChI
InChI=1S/C27H23F7O2/c1-3-15-4-9-22(35-13-15)17-7-5-16(6-8-17)18-10-19(28)24(20(29)11-18)27(33,34)36-23-12-21(30)26(32)25(31)14(23)2/h5-8,10-12,15,22H,3-4,9,13H2,1-2H3/t15-,22+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC[C@H]1CC[C@@H](OC1)c1ccc(cc1)c1cc(F)c(c(c1)F)C(Oc1cc(F)c(c(c1C)F)F)(F)F
Number of atoms59
Net Charge0
Forcefieldmultiple
Molecule ID1633499
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 Time0:03:57 (hh:mm:ss)

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