C30H24F6N6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6887
FormulaC30H24F6N6O
IUPAC InChI Key
LRRUOAACKBBVFI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C30H26F6N6O/c1-18-14-41(16-38-18)26-9-22(29(31,32)33)7-24(11-26)37-13-20-3-5-21(6-4-20)28(43)40-25-8-23(30(34,35)36)10-27(12-25)42-15-19(2)39-17-42/h3-12,16-17,37H,13-15H2,1-2H3,(H,40,43)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=[N]=CN(C1)c1cc(NCc2ccc(cc2)C(=O)Nc2cc(cc(c2)C(F)(F)F)N2C=[N]=C(C2)C)cc(c1)C(F)(F)F
Number of atoms67
Net Charge0
Forcefieldmultiple
Molecule ID249464
Visibility Public
Molecule Tags

Format

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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 Time0:03:20 (hh:mm:ss)

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