C22H22ClN6O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)LJOE
FormulaC22H22ClN6O
IUPAC InChI Key
CRVAESQYSJDKFJ-DNTJNYDQSA-N
IUPAC InChI
InChI=1S/C22H22ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-12,24,30H,2-3,13-14H2,1H3/b20-8+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N1=NN=[C](=N1)c1c(cccc1)c1ccc(cc1)Cn1/c(=C/CCC)/[nH]c(Cl)c1CO
Number of atoms52
Net Charge-1
Forcefieldmultiple
Molecule ID606187
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 Time10:07:21 (hh:mm:ss)

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