C28H38O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VM94
FormulaC28H38O7
IUPAC InChI Key
SHCXABJSXUACKU-JHFGOEMOSA-N
IUPAC InChI
InChI=1S/C28H38O7/c1-21(15-18-24(19-26(29)30)20-27(31)32)13-11-9-7-5-6-8-10-12-14-25(35-4)22(2)16-17-23(3)28(33)34/h6,8-12,15-19,21,25H,5,7,13-14,20H2,1-4H3,(H,29,30)(H,31,32)(H,33,34)/b8-6+,11-9-,12-10+,18-15-,22-16-,23-17+,24-19+/t21-,25+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(O)/C(=C/C=C(/C)\[C@@H](OC)C/C=C/C=C/CC/C=C\C[C@@H](C)/C=C\C(=C/C(=O)O)\CC(=O)O)/C
Number of atoms73
Net Charge0
Forcefieldmultiple
Molecule ID358613
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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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 Time0:10:12 (hh:mm:ss)

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