C46H98P2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9UER
FormulaC46H98P2
IUPAC InChI Key
DFQFZCGULAAZPV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C46H100P2/c1-7-13-19-31-39-47(40-32-20-14-8-2,41-33-21-15-9-3)45-37-29-27-25-26-28-30-38-46-48(42-34-22-16-10-4,43-35-23-17-11-5)44-36-24-18-12-6/h47-48H,7-46H2,1-6H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCP(CCCCCC)(CCCCCC)CCCCCCCCCCP(CCCCCC)(CCCCCC)CCCCCC
Number of atoms146
Net Charge2
Forcefieldmultiple
Molecule ID364651
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 Time0:11:31 (hh:mm:ss)

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