C18H19BrN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3JBJ
FormulaC18H19BrN2O2
IUPAC InChI Key
WJBWNIOCYBXXTA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H19BrN2O2/c1-18(2,3)12-6-4-11(5-7-12)17(23)21-15-9-8-13(19)10-14(15)16(20)22/h4-10H,1-3H3,(H2,20,22)(H,21,23)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Brc1ccc(c(c1)C(=O)N)NC(=O)c1ccc(cc1)C(C)(C)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1402205
ChEMBL ID 91930
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 Time2:48:03 (hh:mm:ss)

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