C20H17BrN6O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V91V
FormulaC20H17BrN6O
IUPAC InChI Key
RYCYBLBBYPAHFM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H20BrN6O/c21-16-3-4-17(25-20(28)15-2-1-5-22-13-15)18(12-16)26-8-10-27(11-9-26)19-14-23-6-7-24-19/h1-7,12-13H,8-11,14H2,(H,25,28)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Brc1ccc(c(c1)N1CCN(CC1)C1=[N]=CC=NC1)NC(=O)c1cccnc1
Number of atoms45
Net Charge-2
Forcefieldmultiple
Molecule ID2016769
ChEMBL ID 2011005
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 Time2:42:06 (hh:mm:ss)

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