C31H48N5O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)2I04
FormulaC31H48N5O2
IUPAC InChI Key
JOBKUQDECGCSFX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C31H49N5O2/c1-8-9-10-11-15-34-20-26-17-27(21-34)23-36(31(5,6)7)29(38)33-19-25-14-12-13-24(16-25)18-32-28(37)35(22-26)30(2,3)4/h12-14,16,20-21H,8-11,15,17-19,22-23H2,1-7H3,(H,32,37)(H,33,38)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCN1C=C2CC(=C1)CN(C(=O)NCc1cc(CNC(=O)N(C2)C(C)(C)C)ccc1)C(C)(C)C
Number of atoms86
Net Charge1
Forcefieldmultiple
Molecule ID250782
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 Time0:03:44 (hh:mm:ss)

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Calculated Solvation Free Energy

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