C28H30O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4HIV
FormulaC28H30O4
IUPAC InChI Key
FOSUGMUOHBETFB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C28H30O4/c1-3-5-7-21-9-13-23(14-10-21)27(29)31-25-17-19-26(20-18-25)32-28(30)24-15-11-22(12-16-24)8-6-4-2/h9-20H,3-8H2,1-2H3
IUPAC Name
[4-(4-butylbenzoyl)oxyphenyl] 4-butylbenzoate
Common Name
Canonical SMILES (Daylight)
CCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)OC(=O)c1ccc(cc1)CCCC
Number of atoms62
Net Charge0
Forcefieldmultiple
Molecule ID1670783
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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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 Time0:03:58 (hh:mm:ss)

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