C21H15BrN3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZLVY
FormulaC21H15BrN3O3
IUPAC InChI Key
SHQAWEMORYRKRK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H16BrN3O3/c1-12-10-13(21-25-19-18(28-21)4-3-9-23-19)5-7-16(12)24-20(26)15-11-14(22)6-8-17(15)27-2/h3-11H,1-2H3,(H,24,26)
IUPAC Name
5-bromo-2-methoxy-N-[2-methyl-4-([1,3]oxazolo[4,5-b]pyridin-2-yl)phenyl]benzamide
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1C(=O)Nc1ccc(cc1C)C1=[N]=[C]2=NC=CC=C2O1)Br
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1805185
ChEMBL ID 1594780
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 Time11:48:38 (hh:mm:ss)

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