C13H20O19P3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)PRQT
FormulaC13H20O19P3
IUPAC InChI Key
YCXSAYJCVVYSDX-BRIOXCOISA-N
IUPAC InChI
InChI=1S/C13H25O19P3/c1-5(14)27-3-7(29-6(2)15)4-28-35(25,26)32-11-8(16)9(17)12(30-33(19,20)21)13(10(11)18)31-34(22,23)24/h7-13,16-18H,3-4H2,1-2H3,(H,25,26)(H2,19,20,21)(H2,22,23,24)/t7-,8-,9+,10+,11-,12-,13-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)O[C@@H](CO[P@@](=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)COC(=O)C
Number of atoms55
Net Charge-5
Forcefieldmultiple
Molecule ID248678
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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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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:21:03 (hh:mm:ss)

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