C57H42N3O3P3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZI5D
FormulaC57H42N3O3P3
IUPAC InChI Key
WEJRLJLKWFPAIK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C57H42N3O3P3/c61-64(46-19-7-1-8-20-46,47-21-9-2-10-22-47)52-37-31-43(32-38-52)55-58-56(44-33-39-53(40-34-44)65(62,48-23-11-3-12-24-48)49-25-13-4-14-26-49)60-57(59-55)45-35-41-54(42-36-45)66(63,50-27-15-5-16-28-50)51-29-17-6-18-30-51/h1-42H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=P(c1ccccc1)(c1ccccc1)c1ccc(cc1)[C]1=[N]=[C](=[N]=[C](=[N]=1)c1ccc(cc1)P(=O)(c1ccccc1)c1ccccc1)c1ccc(cc1)P(=O)(c1ccccc1)c1ccccc1
Number of atoms108
Net Charge0
Forcefieldmultiple
Molecule ID458894
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 Time0:19:09 (hh:mm:ss)

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