C29H32N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HH6E
FormulaC29H32N2O3
IUPAC InChI Key
ZDUIMZDFUMODPV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C29H33N2O3/c1-2-17-34-26-13-6-23(7-14-26)19-31-20-24(10-3-21-4-11-25(30)12-5-21)27-18-22(8-15-28(27)31)9-16-29(32)33/h4-8,11-15,18,20H,2-3,9-10,16-17,19H2,1,30H3,(H,32,33)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCOc1ccc(cc1)Cn1cc(c2c1ccc(c2)CCC(=O)O)CCc1ccc(cc1)[NH3]
Number of atoms66
Net Charge0
Forcefieldmultiple
Molecule ID365477
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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1:28:23 (hh:mm:ss)

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Calculated Solvation Free Energy

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