2-Methyl-3,7-dinitro-1-benzofuran | C9H6N2O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VT67
FormulaC9H6N2O5
IUPAC InChI Key
JYUWGJZYTXVFAC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H6N2O5/c1-5-8(11(14)15)6-3-2-4-7(10(12)13)9(6)16-5/h2-4H,1H3
IUPAC Name
2-methyl-3,7-dinitro-1-benzofuran
Common Name2-Methyl-3,7-dinitro-1-benzofuran
Canonical SMILES (Daylight)
[O-][N+](=O)c1c(C)oc2c1cccc2[N+](=O)[O-]
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID58647
ChemSpider ID246435
ChEMBL ID 3273871
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 Time3 days, 14:08:03 (hh:mm:ss)

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Calculated Solvation Free Energy

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