C29H29N2O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)NHCJ
FormulaC29H29N2O3
IUPAC InChI Key
OWDUBFATLSAXLX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C29H30N2O3/c1-2-18-30-29(34)23-12-14-25(15-13-23)31-20-24(11-8-21-6-4-3-5-7-21)26-19-22(9-16-27(26)31)10-17-28(32)33/h3-7,9,12-16,19-20H,2,8,10-11,17-18H2,1H3,(H,30,34)(H,32,33)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCNC(=O)c1ccc(cc1)n1cc(c2c1ccc(c2)CCC(=O)O)CCc1ccccc1
Number of atoms63
Net Charge-1
Forcefieldmultiple
Molecule ID568870
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 Time0:05:06 (hh:mm:ss)

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Calculated Solvation Free Energy

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