C20H20Cl2N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)49GJ
FormulaC20H20Cl2N4O
IUPAC InChI Key
PKUKJFKWTVILAZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H20Cl2N4O/c21-15-8-7-14(13-16(15)22)19(27)24-20-23-17-5-1-2-6-18(17)26(20)12-11-25-9-3-4-10-25/h1-2,5-8,13H,3-4,9-12H2,(H,24,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(c1ccc(c(c1)Cl)Cl)NC1=[N]=[C]2=CC=CC=C2N1CCN1CCCC1
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028405
ChEMBL ID 3393991
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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Current Processing StateCompleted
Total Processing Time2:06:06 (hh:mm:ss)

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