C26H37O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MVZB
FormulaC26H37O4
IUPAC InChI Key
MWFSDUHPPBNBQL-JOCHJYFZSA-N
IUPAC InChI
InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,22,28H,10,13-15H2,1-8H3/t22-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=CCC1=C([O-])[C@@H](C(=O)CC(C)C)C(=O)C(C1=O)(CC=C(C)C)CC=C(C)C)C
Number of atoms67
Net Charge-1
Forcefieldmultiple
Molecule ID613318
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 Time0:03:03 (hh:mm:ss)

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Calculated Solvation Free Energy

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