C8H14NO7P2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)T03M
FormulaC8H14NO7P2
IUPAC InChI Key
LKIRXTLVRWQEIX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H15NO7P2/c1-9-5-3-2-4-7(9)6-8(10,17(11,12)13)18(14,15)16/h3-5,10H,2,6H2,1H3,(H2,11,12,13)(H2,14,15,16)
IUPAC Name
[1-hydroxy-2-(1-methylpyridin-1-ium-2-yl)-1-phosphonoethyl]phosphonic acid
Common Name
Canonical SMILES (Daylight)
C[n+]1ccccc1CC(P(=O)(O)O)(P(=O)(O)O)O
Number of atoms32
Net Charge1
Forcefieldmultiple
Molecule ID177935
ChEMBL ID 99883
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 Time10 days, 4:20:19 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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