C20H24FN6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JSCU
FormulaC20H24FN6O
IUPAC InChI Key
IHNGICIJKXDVOF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H26FN6O/c21-16-4-2-15(3-5-16)18-19(17-6-7-23-20(22)25-17)27(14-24-18)9-1-8-26-10-12-28-13-11-26/h2-5,7,14,19,26H,1,6,8-13,22H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)C1=[N]=CN([C@H]1C1=[N]=[C](=[N]=CC1)N)CCC[NH+]1CCOCC1
Number of atoms52
Net Charge1
Forcefieldmultiple
Molecule ID543429
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 Time0:02:03 (hh:mm:ss)

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