C31H33NO5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)WQXZ
FormulaC31H33NO5
IUPAC InChI Key
YXLKCUKCONIPRW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C31H33NO5/c1-3-18-37-26-13-6-24(7-14-26)20-32-21(2)27(15-8-22-4-11-25(12-5-22)31(35)36)28-19-23(9-16-29(28)32)10-17-30(33)34/h4-7,9,11-14,16,19H,3,8,10,15,17-18,20H2,1-2H3,(H,33,34)(H,35,36)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCOc1ccc(cc1)Cn1c2ccc(cc2c(c1C)CCc1ccc(cc1)C(=O)O)CCC(=O)O
Number of atoms70
Net Charge-2
Forcefieldmultiple
Molecule ID365426
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 Time2:35:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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