C21H18BrCl3N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RR1S
FormulaC21H18BrCl3N4O
IUPAC InChI Key
DDTMUTKMKASPPN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H18BrCl3N4O/c22-18-19(21(30)27-28-10-2-1-3-11-28)26-29(17-9-8-15(24)12-16(17)25)20(18)13-4-6-14(23)7-5-13/h4-9,12H,1-3,10-11H2,(H,27,30)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)c1c(Br)c(nn1c1ccc(cc1Cl)Cl)C(=O)NN1CCCCC1
Number of atoms48
Net Charge0
Forcefieldmultiple
Molecule ID2048731
ChEMBL ID 349088
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 Time3:08:04 (hh:mm:ss)

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