N'-[2-(4-Bromophenoxy)acetoxy]-4-pyridinecarboximidamide | C14H12BrN3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T57X
FormulaC14H12BrN3O3
IUPAC InChI Key
QUUZFORDYIZFKC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H12BrN3O3/c15-11-1-3-12(4-2-11)20-9-13(19)21-18-14(16)10-5-7-17-8-6-10/h1-8H,9H2,(H2,16,18)
IUPAC Name
Common NameN'-[2-(4-Bromophenoxy)acetoxy]-4-pyridinecarboximidamide
Canonical SMILES (Daylight)
O=C(COc1ccc(cc1)Br)ONC(=N)C1=CC=[N]=[CH]=C1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247938
ChemSpider ID2159424
ChEMBL ID 1570188
Visibility Public
Molecule Tags

Force Field Parameters

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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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) >500 500 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 Time2 days, 20:13:44 (hh:mm:ss)

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