C18H16BrN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Z3KU
FormulaC18H16BrN3O
IUPAC InChI Key
XDNJBIOPNSPBOV-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C18H16BrN3O/c19-12-4-5-15-14(10-12)13-2-1-3-16(17(13)21-15)22-18(23)11-6-8-20-9-7-11/h4-10,16,21H,1-3H2,(H,22,23)/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Brc1ccc2c(c1)c1CCC[C@@H](c1[nH]2)NC(=O)C1=CC=[N]=[CH]=C1
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID615279
ChEMBL ID 562055
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time10:19:07 (hh:mm:ss)

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