2-Ethoxy-3-methylquinoxaline | C11H12N2O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)TT3D
FormulaC11H12N2O
IUPAC InChI Key
GUVXGMMQEWHKRA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H12N2O/c1-3-14-11-8(2)12-9-6-4-5-7-10(9)13-11/h4-7H,3H2,1-2H3
IUPAC Name
2-ethoxy-3-methylquinoxaline
Common Name2-Ethoxy-3-methylquinoxaline
Canonical SMILES (Daylight)
CCOC1=[N]=[C]2=CC=CC=[C]2=[N]=C1C
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID106517
ChemSpider ID798593
ChEMBL ID 1300677
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 Time22:04:06 (hh:mm:ss)

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