C19H21BrN4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LQQF
FormulaC19H21BrN4O2
IUPAC InChI Key
XTHHRYUUKXCUCM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H23BrN4O2/c1-25-14-4-2-13(3-5-14)18-23-16-17(15(20)10-22-19(16)24-18)26-11-12-6-8-21-9-7-12/h2-5,12H,6-11,21H2,1H3,(H,22,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[NH2]1CCC(CC1)COC1=C(CN=C2C1=[N]=C(N2)c1ccc(cc1)OC)Br
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016805
ChEMBL ID 2011927
Visibility Public
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NMR Parameters

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 Time2:22:08 (hh:mm:ss)

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