C20H14ClN5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y1MJ
FormulaC20H14ClN5O2
IUPAC InChI Key
VOHSKLTZANOZLY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H14ClN5O2/c21-13-6-8-16-17(10-13)23-12-24-19(16)28-18-9-7-15(11-22-18)26-20(27)25-14-4-2-1-3-5-14/h1-12H,(H2,25,26,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1ccccc1)NC1=CC=[C](=[N]=C1)OC1=[N]=[CH]=[N]=[C]2=CC(=CC=C12)Cl
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1578895
ChEMBL ID 1448459
Visibility Public
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1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:24:03 (hh:mm:ss)

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