C37H58O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5MP6
FormulaC37H58O4
IUPAC InChI Key
XPJSMRQJWYNUIP-BLCKFSMSSA-N
IUPAC InChI
InChI=1S/C37H58O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-33(5)36(38)41-30-34-24-26-35(27-25-34)37(39)40-29-28-32(4)22-20-21-31(2)3/h21,24-28H,5-20,22-23,29-30H2,1-4H3/b32-28-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCC(=C)C(=O)OCc1ccc(cc1)C(=O)OC/C=C(\CCC=C(C)C)/C
Number of atoms99
Net Charge0
Forcefieldmultiple
Molecule ID371337
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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time0:14:15 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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