C32H36NO6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)I42J
FormulaC32H36NO6
IUPAC InChI Key
HJWDOUQVXZHNSE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C32H37NO6/c1-5-16-39-26-12-7-23(8-13-26)20-33-21-25(27-17-22(9-14-28(27)33)10-15-31(34)35)11-6-24-18-29(36-2)32(38-4)30(19-24)37-3/h7-9,12-14,17-19,21H,5-6,10-11,15-16,20H2,1-4H3,(H,34,35)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCOc1ccc(cc1)Cn1cc(c2c1ccc(c2)CCC(=O)O)CCc1cc(OC)c(c(c1)OC)OC
Number of atoms75
Net Charge-1
Forcefieldmultiple
Molecule ID365464
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 Time0:12:04 (hh:mm:ss)

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