C20H24BrN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZP06
FormulaC20H24BrN2O2
IUPAC InChI Key
RJCSQGDNHVXFNA-MRXNPFEDSA-N
IUPAC InChI
InChI=1S/C20H24BrN2O2/c1-25-19-8-7-17(21)11-18(19)20(24)22-12-16-9-10-23(14-16)13-15-5-3-2-4-6-15/h2-8,11,16,23H,9-10,12-14H2,1H3,(H,22,24)/t16-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1C(=O)NC[C@H]1CC[NH](C1)Cc1ccccc1)Br
Number of atoms49
Net Charge1
Forcefieldmultiple
Molecule ID2049294
ChEMBL ID 423440
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 (ωB97X/6-31G*) DFT (ωB97X/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 Time4:43:44 (hh:mm:ss)

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