C17H29O22P4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4PT
FormulaC17H29O22P4
IUPAC InChI Key
JPQZDANYJXWKKH-XKUBOQIMSA-N
IUPAC InChI
InChI=1S/C17H36O22P4/c1-3-5-10(18)33-7-9(35-11(19)6-4-2)8-34-43(31,32)39-14-12(20)15(36-40(22,23)24)17(38-42(28,29)30)16(13(14)21)37-41(25,26)27/h9,11-17,19-21H,3-8H2,1-2H3,(H,31,32)(H2,22,23,24)(H2,25,26,27)(H2,28,29,30)/t9-,11+,12+,13+,14-,15+,16-,17-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@H](O[C@@H](CO[P@@](=[O-])(O[C@H]1[C@H](O)[C@@H](O[P@@](=[O-])(O)[O-])[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])O[P@@](=[O-])(O)[O-])O)COC(=O)CCC)O
Number of atoms72
Net Charge-7
Forcefieldmultiple
Molecule ID11705
PDB hetId 4PT
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 Time13:17:51 (hh:mm:ss)

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