C6H5NO6P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ERE9
FormulaC6H5NO6P
IUPAC InChI Key
FUIBIIXRDPUFOF-LURJTMIESA-N
IUPAC InChI
InChI=1S/C6H8NO6P/c8-5(9)4-1-3(2-7-4)6(10)14(11,12)13/h1-2,6-7,10H,(H,8,9)(H2,11,12,13)/t6-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)c1[nH]cc(c1)[C@H](P(=O)(O)O)O
Number of atoms19
Net Charge-3
Forcefieldmultiple
Molecule ID82323
ChEMBL ID 1160691
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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Dihedrals

Data

Current Processing StateCompleted
Total Processing Time17:14:15 (hh:mm:ss)

ATB Pipeline Setting

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Calculated Solvation Free Energy

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