3-methylbut-3-enyl-phosphonooxy-phosphinicacid | C5H9O6P2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AQ6S
FormulaC5H9O6P2
IUPAC InChI Key
MEFQHBPUAMJZJQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C5H12O6P2/c1-5(2)3-4-12(6,7)11-13(8,9)10/h1,3-4H2,2H3,(H,6,7)(H2,8,9,10)
IUPAC Name
3-methylbut-3-enyl-phosphonooxyphosphinic acid
Common Name3-methylbut-3-enyl-phosphonooxy-phosphinicacid
Canonical SMILES (Daylight)
CC(=C)CC[P@](=O)(OP(=O)(O)O)O
Number of atoms22
Net Charge-3
Forcefieldmultiple
Molecule ID327354
ChemSpider ID9635042
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time9:18:11 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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