C17H11Cl2FN4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z46W
FormulaC17H11Cl2FN4
IUPAC InChI Key
MXQYMILPLRZBQV-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C17H11Cl2FN4/c18-11-6-4-10(5-7-11)14-8-15(24-17(23-14)21-9-22-24)16-12(19)2-1-3-13(16)20/h1-9,15,23H/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1c(Cl)ccc(c1)C1=C[C@H](N2N=[CH]=[N]=C2N1)c1c(Cl)cccc1F
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID332807
ChEMBL ID 1814187
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 Time2 days, 9:55:04 (hh:mm:ss)

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