C17H21BrClNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9W7D
FormulaC17H21BrClNO2
IUPAC InChI Key
BKLFETDYHBVDAJ-CYBMUJFWSA-N
IUPAC InChI
InChI=1S/C17H21BrClNO2/c18-15-10-12(19)9-14-16(21)11-13(22-17(14)15)5-4-8-20-6-2-1-3-7-20/h9-10,13H,1-8,11H2/t13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1cc(Br)c2c(c1)C(=O)C[C@H](O2)CCCN1CCCCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755020
ChEMBL ID 3354217
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time2:13:19 (hh:mm:ss)

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