C51H75NO7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EMWX
FormulaC51H75NO7
IUPAC InChI Key
AOQLMBRIJKRCDN-OWQSNZAVSA-N
IUPAC InChI
InChI=1S/C51H75NO7/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-39(5)48(54)58-33-34-59-50(56)45-40(6)52-43-35-51(7,8)36-44(53)47(43)46(45)41-27-29-42(30-28-41)49(55)57-32-31-38(4)25-23-24-37(2)3/h24,27-31,46,52H,5,9-23,25-26,32-36H2,1-4,6-8H3/b38-31-/t46-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCC(=C)C(=O)OCCOC(=O)C1=C(C)NC2=C([C@H]1c1ccc(cc1)C(=O)OC/C=C(\CCC=C(C)C)/C)C(=O)CC(C2)(C)C
Number of atoms134
Net Charge0
Forcefieldmultiple
Molecule ID371338
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 Time0:28:04 (hh:mm:ss)

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