C24H28O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DPZJ
FormulaC24H28O
IUPAC InChI Key
JQKHCVKNAJSAIX-XYWHTSSQSA-N
IUPAC InChI
InChI=1S/C24H28O/c1-3-4-19-7-13-22(14-8-19)23-15-9-20(10-16-23)5-6-21-11-17-24(25-2)18-12-21/h9-12,15-19,22H,3-4,7-8,13-14H2,1-2H3/t19-,22-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1CC[C@H](CC1)c1ccc(cc1)C#Cc1ccc(cc1)OC
Number of atoms53
Net Charge0
Forcefieldmultiple
Molecule ID1670828
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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:03:16 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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