C29H24FNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GI3L
FormulaC29H24FNO2
IUPAC InChI Key
KHUWEIPCCWEHJL-MUUNZHRXSA-N
IUPAC InChI
InChI=1S/C29H24FNO2/c1-29(2)15-21-26-20-6-4-3-5-17(20)9-12-22(26)31-28(27(21)23(32)16-29)25-14-13-24(33-25)18-7-10-19(30)11-8-18/h3-14,28,31H,15-16H2,1-2H3/t28-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)c1ccc(o1)[C@H]1Nc2ccc3c(c2C2=C1C(=O)CC(C2)(C)C)cccc3
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID354403
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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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 Time5:14:33 (hh:mm:ss)

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