C20H14Cl2N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4ENT
FormulaC20H14Cl2N4O2
IUPAC InChI Key
GMYIOQGNLRNZFH-HXUWFJFHSA-N
IUPAC InChI
InChI=1S/C20H15Cl2N4O2/c21-14-3-6-16(19(22)9-14)20(25-8-7-23-12-25)18-11-24-10-17(18)13-1-4-15(5-2-13)26(27)28/h1-12,20,24H,(H,27,28)/t20-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)Cl)[C@H](c1c[nH]cc1c1ccc(cc1)[N+](=O)[O-])N1C=[CH]=[N]=C1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402220
ChEMBL ID 92305
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 Time4:22:02 (hh:mm:ss)

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