C53H105N2O6P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F2RO
FormulaC53H105N2O6P
IUPAC InChI Key
IXECUNUYEBHVEL-WQWHWCHESA-N
IUPAC InChI
InChI=1S/C53H106N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-27-29-31-33-35-37-39-41-43-45-47-53(57)54-51(50-61-62(58,59)60-49-48-55(3,4)5)52(56)46-44-42-40-38-36-34-32-30-28-25-23-21-19-17-15-13-11-9-7-2/h20,22,44,46,51-52,56H,6-19,21,23-43,45,47-50H2,1-5H3,(H,54,57)(H,58,59)/b22-20+,46-44+/t51-,52+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](CO[P@](=O)(O)OCC[N](C)(C)C)NC(=O)CCCCCCCCCCCCC/C=C/CCCCCCCC
Number of atoms167
Net Charge0
Forcefieldmultiple
Molecule ID598126
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:29:13 (hh:mm:ss)

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Calculated Solvation Free Energy

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