C20H16ClF2N5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6V82
FormulaC20H16ClF2N5
IUPAC InChI Key
INJJFRDMDQQFHY-ZYMOGRSISA-N
IUPAC InChI
InChI=1S/C20H17ClF2N5/c21-17(13-5-7-15(22)8-6-13)11-28-20-16(10-27-28)19(25-12-26-20)24-9-14-3-1-2-4-18(14)23/h1-8,10,12,16-17,24H,9,11H2/t16?,17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)[C@@H](CN1N=C[C@@H]2C1=[N]=[CH]=[N]=C2NCc1ccccc1F)Cl
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID854296
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 Time2:24:05 (hh:mm:ss)

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