2,5-Bis[(3-chloropropyl)amino]-1,4-benzoquinone | C12H16Cl2N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)6BFE
FormulaC12H16Cl2N2O2
IUPAC InChI Key
VDMDNULOFLUEOG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H16Cl2N2O2/c13-3-1-5-15-9-7-12(18)10(8-11(9)17)16-6-2-4-14/h7-8,15-16H,1-6H2
IUPAC Name
Common Name2,5-Bis[(3-chloropropyl)amino]-1,4-benzoquinone
Canonical SMILES (Daylight)
ClCCCNC1=CC(=O)C(=CC1=O)NCCCCl
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299043
ChemSpider ID58115890
ChEMBL ID 3329965
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 Time1 day, 4:03:13 (hh:mm:ss)

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Calculated Solvation Free Energy

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