C17H24O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)K68K
FormulaC17H24O3
IUPAC InChI Key
YOMOGIXKVWWEHG-HDJSIYSDSA-N
IUPAC InChI
InChI=1S/C17H24O3/c1-3-4-13-5-7-14(8-6-13)17(18)20-16-11-9-15(19-2)10-12-16/h9-14H,3-8H2,1-2H3/t13-,14-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@@H]1CC[C@H](CC1)C(=O)Oc1ccc(cc1)OC
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1670809
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 Time1:38:04 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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