C23H32O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZTEI
FormulaC23H32O
IUPAC InChI Key
UJKPXBPSUYJSRC-ZJPUJHSWSA-N
IUPAC InChI
InChI=1S/C23H32O/c1-3-18-4-6-19(7-5-18)8-9-20-10-12-21(13-11-20)22-14-16-23(24-2)17-15-22/h3,8-9,14-21H,1,4-7,10-13H2,2H3/b9-8+/t18-,19+,20-,21+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)[C@@H]1CC[C@@H](CC1)/C=C/[C@@H]1CC[C@@H](CC1)C=C
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID1670847
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 Time0:04:01 (hh:mm:ss)

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Calculated Solvation Free Energy

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