C6H8O18P4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4MY
FormulaC6H8O18P4
IUPAC InChI Key
MRVYFOANPDTYBY-UZAAGFTCSA-N
IUPAC InChI
InChI=1S/C6H16O18P4/c7-1-2(8)4(22-26(12,13)14)6(24-28(18,19)20)5(23-27(15,16)17)3(1)21-25(9,10)11/h1-8H,(H2,9,10,11)(H2,12,13,14)(H2,15,16,17)(H2,18,19,20)/t1-,2+,3-,4-,5+,6+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]1[C@H](O[P@@](=[O-])(O)[O-])[C@@H](O[P@](=[O-])(O)[O-])[C@@H]([C@H]([C@@H]1O)O[P@](=[O-])(O)[O-])O[P@@](=[O-])(O)[O-]
Number of atoms36
Net Charge-8
Forcefieldmultiple
Molecule ID14476
ChEMBL ID 23050
PDB hetId 4MY
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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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 Time2 days, 17:09:02 (hh:mm:ss)

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