C21H36O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Q6Z8
FormulaC21H36O
IUPAC InChI Key
OEHMRECZRLQSRD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H36O/c1-8-9-10-11-12-13-16-14-17(20(2,3)4)19(22)18(15-16)21(5,6)7/h14-15,22H,8-13H2,1-7H3
IUPAC Name
2,6-ditert-butyl-4-heptylphenol
Common Name
Canonical SMILES (Daylight)
CCCCCCCc1cc(c(c(c1)C(C)(C)C)O)C(C)(C)C
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID1670871
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 Time0:04:43 (hh:mm:ss)

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Calculated Solvation Free Energy

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