Dibutylphthalate | C16H22O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9VFQ
FormulaC16H22O4
IUPAC InChI Key
DOIRQSBPFJWKBE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H22O4/c1-3-5-11-19-15(17)13-9-7-8-10-14(13)16(18)20-12-6-4-2/h7-10H,3-6,11-12H2,1-2H3
IUPAC Name
dibutyl benzene-1,2-dicarboxylate
Common NameDibutylphthalate
Canonical SMILES (Daylight)
CCCCOC(=O)c1ccccc1C(=O)OCCCC
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID612807
ChemSpider ID13837319
ChEMBL ID 272485
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:59:51 (hh:mm:ss)

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Calculated Solvation Free Energy

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