C54H74 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)KTEJ
FormulaC54H74
IUPAC InChI Key
NRTFYAWDKBZKDJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C54H74/c1-5-9-13-17-19-20-21-24-28-42-32-34-45-43(29-25-16-12-8-4)47-35-36-48-44(30-26-22-18-14-10-6-2)46-33-31-41(27-23-15-11-7-3)39-51(46)49-37-38-50(52(45)40-42)53(47)54(48)49/h31-40H,5-30H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCc1ccc2c(c1)c1ccc3c4c1c(c2CCCCCC)ccc4c(c1c3cc(CCCCCC)cc1)CCCCCCCC
Number of atoms128
Net Charge0
Forcefieldmultiple
Molecule ID298955
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:

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Data

Current Processing StateCompleted
Total Processing Time0:14:07 (hh:mm:ss)

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