(3,5,6-Trimethyl-2-pyrazinyl)methyl2-iodobenzoate | C15H15IN2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GYXN
FormulaC15H15IN2O2
IUPAC InChI Key
CCIUZUQSPCBUCO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15IN2O2/c1-9-10(2)18-14(11(3)17-9)8-20-15(19)12-6-4-5-7-13(12)16/h4-7H,8H2,1-3H3
IUPAC Name
Common Name(3,5,6-Trimethyl-2-pyrazinyl)methyl2-iodobenzoate
Canonical SMILES (Daylight)
O=C(c1ccccc1I)OC[C]1=[N]=C(C)C(=[N]=[C]=1C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID306582
ChemSpider ID23158558
ChEMBL ID 305397
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) 1000 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 Time20:06:28 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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