2,2,5-Trimethyl-3-phenyl-1,3-oxaphosphinane3-oxide | C13H19O2P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)N08V
FormulaC13H19O2P
IUPAC InChI Key
HTKHJPFJIDGHCJ-BZNIZROVSA-N
IUPAC InChI
InChI=1S/C13H19O2P/c1-11-9-15-13(2,3)16(14,10-11)12-7-5-4-6-8-12/h4-8,11H,9-10H2,1-3H3/t11-,16+/m1/s1
IUPAC Name
Common Name2,2,5-Trimethyl-3-phenyl-1,3-oxaphosphinane3-oxide
Canonical SMILES (Daylight)
C[C@@H]1COC([P@](=O)(C1)c1ccccc1)(C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID335382
ChemSpider ID317290
ChEMBL ID 1971153
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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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) 1000 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 Time22:03:59 (hh:mm:ss)

ATB Pipeline Setting

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