C23H32N5O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1XR6
FormulaC23H32N5O2
IUPAC InChI Key
AFCPQQAOUTYLJY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H33N5O2/c1-2-3-4-5-9-28-16-20-11-21(17-28)15-27-23(30)25-13-19-8-6-7-18(10-19)12-24-22(29)26-14-20/h6-8,10,16-17H,2-5,9,11-15H2,1H3,(H2,24,26,29)(H2,25,27,30)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCN1C=C2CNC(=O)NCc3cccc(CNC(=O)NCC(=C1)C2)c3
Number of atoms62
Net Charge1
Forcefieldmultiple
Molecule ID250792
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:03:25 (hh:mm:ss)

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Calculated Solvation Free Energy

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