C17H14BrN3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KX3W
FormulaC17H14BrN3O3
IUPAC InChI Key
IAJDMQJQKLSAKY-CQSZACIVSA-N
IUPAC InChI
InChI=1S/C17H15BrN3O3/c18-10-4-5-12(21-17(24)14-6-7-15(22)20-14)11(9-10)16(23)13-3-1-2-8-19-13/h1,3-5,8-9,14H,2,6-7H2,(H,20,22)(H,21,24)/t14-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1CC[C@@H](N1)C(=O)Nc1ccc(cc1C(=O)C1=[N]=CCC=C1)Br
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID365374
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time3 days, 8:26:14 (hh:mm:ss)

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Calculated Solvation Free Energy

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