C6O24P6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S4V6
FormulaC6O24P6
IUPAC InChI Key
SHVSMCMISAUAJL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C6H12O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
IUPAC Name
(2,3,4,5,6-pentaphosphonooxyphenyl) dihydrogen phosphate
Common Name
Canonical SMILES (Daylight)
OP(=O)(Oc1c(OP(=O)(O)O)c(OP(=O)(O)O)c(c(c1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O
Number of atoms36
Net Charge-12
Forcefieldmultiple
Molecule ID30871
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.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time4 days, 22:23:10 (hh:mm:ss)

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Calculated Solvation Free Energy

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