C17H28BrN4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)47XP
FormulaC17H28BrN4O2
IUPAC InChI Key
QJMARYSYZLNMKR-GFCCVEGCSA-N
IUPAC InChI
InChI=1S/C17H28BrN4O2/c1-5-22-7-6-21(3)10-12(11-22)20-17(23)13-8-14(18)15(19-2)9-16(13)24-4/h8-9,12H,5-7,10-11,19H2,1-4H3,(H,20,23)/t12-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN1CCN(C[C@H](C1)NC(=O)c1cc(Br)c(cc1OC)[NH2]C)C
Number of atoms52
Net Charge1
Forcefieldmultiple
Molecule ID365495
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time0:10:05 (hh:mm:ss)

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