C27H36O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OGXW
FormulaC27H36O2
IUPAC InChI Key
IWQWRFCCDBDLGY-AFARHQOCSA-N
IUPAC InChI
InChI=1S/C27H36O2/c1-3-5-6-8-22-11-19-26(20-12-22)29-27(28)25-17-15-24(16-18-25)23-13-9-21(7-4-2)10-14-23/h11-12,15-21,23H,3-10,13-14H2,1-2H3/t21-,23-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCc1ccc(cc1)OC(=O)c1ccc(cc1)[C@@H]1CC[C@H](CC1)CCC
Number of atoms65
Net Charge0
Forcefieldmultiple
Molecule ID1670804
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 Time0:04:01 (hh:mm:ss)

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