[(4-Methyl-1-piperidinyl)methylene]bis(phosphonicacid) | C7H17NO6P2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)BP66
FormulaC7H17NO6P2
IUPAC InChI Key
KWLVNFUDSHZYPI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H17NO6P2/c1-6-2-4-8(5-3-6)7(15(9,10)11)16(12,13)14/h6-7H,2-5H2,1H3,(H2,9,10,11)(H2,12,13,14)
IUPAC Name
[(4-methylpiperidin-1-yl)-phosphonomethyl]phosphonic acid
Common Name[(4-Methyl-1-piperidinyl)methylene]bis(phosphonicacid)
Canonical SMILES (Daylight)
CC1CCN(CC1)C(P(=O)(O)O)P(=O)(O)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID232596
ChemSpider ID8508933
ChEMBL ID 125461
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time1 day, 2:22:12 (hh:mm:ss)

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Calculated Solvation Free Energy

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