C20H15ClN4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)AI6L
FormulaC20H15ClN4
IUPAC InChI Key
XVXOQKNFRGXVDM-KJDXXRKVSA-N
IUPAC InChI
InChI=1S/C20H15ClN4/c1-2-22-19-17-12-18(14-8-10-15(21)11-9-14)25(20(17)24-13-23-19)16-6-4-3-5-7-16/h2-13H,1H3/b22-2-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C/C=N\C1=[N]=[CH]=[N]=[C]2=C1C=C(N2c1ccccc1)c1ccc(cc1)Cl
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1182248
ChEMBL ID 1277727
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time4:24:09 (hh:mm:ss)

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