C21H16Cl2N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NQ6H
FormulaC21H16Cl2N4O2
IUPAC InChI Key
YSJHTXHTRYACMJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17Cl2N4O2/c1-27-19-13(9-15(20(27)29)18-16(22)6-3-7-17(18)23)10-24-21(26-19)25-14-5-2-4-12(8-14)11-28/h2-10,13,25,28H,11H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OCc1cccc(c1)N[C]1=[N]=C[C@@H]2C(=[N]=1)N(C)C(=O)C(=C2)c1c(Cl)cccc1Cl
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID313552
PDB hetId P16
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 Time1 day, 7:51:21 (hh:mm:ss)

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