C19H34O2P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RUIP
FormulaC19H34O2P
IUPAC InChI Key
CTFPQHJKEOXDFU-ZSUKYJJESA-N
IUPAC InChI
InChI=1S/C19H37O2P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(20)21-2/h10-11,13-14,20H,3-9,12,15-19H2,1-2H3/b11-10+,14-13+/t22-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COP(O)CCCCC/C=C/C/C=C/CCCCCCCC
Number of atoms56
Net Charge-3
Forcefieldmultiple
Molecule ID535294
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 Time0:02:04 (hh:mm:ss)

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Calculated Solvation Free Energy

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