C72H88O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)57AY
FormulaC72H88O6
IUPAC InChI Key
CXTLYFYFVGPIOG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C72H88O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-43-63(73)77-61-49-59-51-39-35-37-41-55(51)71(75)57-47-45-53-54-46-48-58-66-60(52-40-36-38-42-56(52)72(58)76)50-62(70(68(54)66)69(61)67(53)65(57)59)78-64(74)44-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35-42,45-50H,3-34,43-44H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCCCCCCCC(=O)Oc1cc2c3ccccc3C(=O)c3c2c2c1c1c(OC(=O)CCCCCCCCCCCCCCCCCC)cc4c5c1c(c2cc3)ccc5C(=O)c1c4cccc1
Number of atoms166
Net Charge0
Forcefieldmultiple
Molecule ID302659
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 Time0:26:10 (hh:mm:ss)

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