C6H6O27P7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)I7P
FormulaC6H6O27P7
IUPAC InChI Key
UPHPWXPNZIOZJL-KXXVROSKSA-N
IUPAC InChI
InChI=1S/C6H19O27P7/c7-34(8,9)27-1-2(28-35(10,11)12)4(30-37(16,17)18)6(32-40(25,26)33-39(22,23)24)5(31-38(19,20)21)3(1)29-36(13,14)15/h1-6H,(H,25,26)(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)/t1-,2+,3-,4-,5+,6+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-][P@@](=[O-])(O[C@H]1[C@H](O[P@@](=O)(O[P@](=[O-])(O)[O-])[O-])[C@@H](O[P@](=[O-])(O)[O-])[C@@H]([C@@H]([C@@H]1O[P@@](=[O-])(O)[O-])O[P@@](=[O-])(O)[O-])OP(=O)([O-])[O-])O
Number of atoms46
Net Charge-13
Forcefieldmultiple
Molecule ID13603
ChEMBL ID 1241856
PDB hetId I7P
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 Time6 days, 0:39:42 (hh:mm:ss)

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Calculated Solvation Free Energy

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