C45H92N4O24P4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)S8KA
FormulaC45H92N4O24P4
IUPAC InChI Key
KRDZHPYMCACNQF-GSFSDPDBSA-N
IUPAC InChI
InChI=1S/C45H96N4O24P4/c1-42(2,38(50)62-27-31-70-74(54,55)66-23-19-46(7,8)9)35-44(5,40(52)64-29-33-72-76(58,59)68-25-21-48(13,14)15)37-45(6,41(53)65-30-34-73-77(60,61)69-26-22-49(16,17)18)36-43(3,4)39(51)63-28-32-71-75(56,57)67-24-20-47(10,11)12/h19-37H2,1-18H3,(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t44-,45-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@](CC(C(=O)OCCO[P@@](=O)(OCC[N](C)(C)C)O)(C)C)(C[C@](C(=O)OCCO[P@@](=O)(OCC[N](C)(C)C)O)(CC(C(=O)OCCO[P@](=O)(OCC[N](C)(C)C)O)(C)C)C)C)OCCO[P@](=O)(OCC[N](C)(C)C)O
Number of atoms169
Net Charge0
Forcefieldmultiple
Molecule ID538796
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:26:09 (hh:mm:ss)

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