C24H29NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)N5WA
FormulaC24H29NO4
IUPAC InChI Key
LUYLQQCNOSNXRE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H30NO4/c26-23(27)19-29-18-17-28-16-15-25-13-11-22(12-14-25)24(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,25H,11-19H2,(H,26,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)COCCOCC[NH]1CCC(=C(c2ccccc2)c2ccccc2)CC1
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID568797
ChEMBL ID 2105247
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:

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 Time34 days, 22:59:59 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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