C19H30O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)JX3K
FormulaC19H30O
IUPAC InChI Key
APBBCFNZHALDSW-QAQDUYKDSA-N
IUPAC InChI
InChI=1S/C19H30O/c1-3-5-16-6-8-17(9-7-16)10-11-18-12-14-19(15-13-18)20-4-2/h12-17H,3-11H2,1-2H3/t16-,17-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1CC[C@H](CC1)CCc1ccc(cc1)OCC
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID1670851
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 Time1:31:59 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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