C20H21ClN3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I5R1
FormulaC20H21ClN3O3
IUPAC InChI Key
JDPVGQOBDCVROK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H21ClN3O3/c1-12(2)26-17-7-6-13(10-16(17)21)20-23-19(24-27-20)15-5-3-4-14-11-22-8-9-25-18(14)15/h3-7,10,12H,8-9,11,22H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(Oc1ccc(cc1Cl)C1=[N]=[C](=NO1)c1cccc2c1OCC[NH2]C2)C
Number of atoms48
Net Charge1
Forcefieldmultiple
Molecule ID2028292
ChEMBL ID 3360366
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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Current Processing StateCompleted
Total Processing Time1:16:47 (hh:mm:ss)

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