C12H19BrN2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)QJBT
FormulaC12H19BrN2O
IUPAC InChI Key
MTLXYQGYZUJQQX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H20BrN2O/c1-11(2,3)8-7(13)9(16)15-10(14-8)12(4,5)6/h7,16H,1-6H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC([C]1=[N]=C(C(C)(C)C)[C@@H](Br)C(=[N]=1)O)(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID320420
ChEMBL ID 1308479
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 Time6:24:36 (hh:mm:ss)

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Calculated Solvation Free Energy

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