C12H5O20P5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B5F
FormulaC12H5O20P5
IUPAC InChI Key
ZCSNVIKBMFGCLE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H15O20P5/c13-33(14,15)28-7-1-6(2-8(3-7)29-34(16,17)18)12-10(31-36(22,23)24)4-9(30-35(19,20)21)5-11(12)32-37(25,26)27/h1-5H,(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[O-][P@](=[O-])(Oc1cc(cc(c1c1cc(cc(c1)OP(=O)([O-])[O-])O[P@@](=[O-])(O)[O-])O[P@@](=[O-])(O)[O-])O[P@@](=[O-])(O)[O-])O
Number of atoms42
Net Charge-10
Forcefieldmultiple
Molecule ID13717
PDB hetId B5F
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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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, 10:12:02 (hh:mm:ss)

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