C47H93N2O6P | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)REG5
FormulaC47H93N2O6P
IUPAC InChI Key
IAWPTCOCXCVMIU-KTGWSHDBSA-N
IUPAC InChI
InChI=1S/C47H94N2O6P/c1-6-8-10-12-14-16-18-20-22-23-24-25-27-29-31-33-35-37-39-41-47(51)48-45(44-55-56(52,53)54-43-42-49(3,4)5)46(50)40-38-36-34-32-30-28-26-21-19-17-15-13-11-9-7-2/h22-23,38,40,45-46,50H,6-21,24-37,39,41-44H2,1-5H3,(H,48,51)(H,52,53)/b23-22+,40-38+/t45-,46+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCC/C=C/CCCCCCCCCCC(=O)N[C@@H](CO[P@](=O)(O)OCC[N](C)(C)C)[C@H](O)/C=C/CCCCCCCCCCCCCCC
Number of atoms149
Net Charge0
Forcefieldmultiple
Molecule ID598124
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:19:07 (hh:mm:ss)

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Calculated Solvation Free Energy

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