C30H62 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typesolvent
Residue Name (RNME)S5OS
FormulaC30H62
IUPAC InChI Key
CDQPRLDIAOVHRJ-IHLOFXLRSA-N
IUPAC InChI
InChI=1S/C30H62/c1-5-8-11-14-17-18-21-24-27-30(26-23-20-16-13-10-7-3)28-29(4)25-22-19-15-12-9-6-2/h29-30H,5-28H2,1-4H3/t29-,30+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCC[C@@H](C[C@@H](CCCCCCCC)C)CCCCCCCC
Number of atoms92
Net Charge0
Forcefieldmultiple
Molecule ID613340
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 Time0:05:51 (hh:mm:ss)

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Calculated Solvation Free Energy

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