2,7-Dimethylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone | C16H10N2O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)EJ1E
FormulaC16H10N2O4
IUPAC InChI Key
FERUHHWVLZNKMW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H10N2O4/c1-17-13(19)7-3-5-9-12-10(16(22)18(2)15(9)21)6-4-8(11(7)12)14(17)20/h3-6H,1-2H3
IUPAC Name
Common Name2,7-Dimethylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone
Canonical SMILES (Daylight)
O=c1c2ccc3c4c2c(c(=O)n1C)ccc4c(=O)n(c3=O)C
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID151380
ChemSpider ID2043163
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1 day, 13:07:01 (hh:mm:ss)

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