C24H29N3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DAEA
FormulaC24H29N3
IUPAC InChI Key
GATRKMLRARXOBD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H30N3/c1-23(2,3)26-21-19(17-13-9-7-10-14-17)20(18-15-11-8-12-16-18)25-22(21)27-24(4,5)6/h7-16,26-27H,1-6H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(NC1=C(c2ccccc2)C(=[N]=C1NC(C)(C)C)c1ccccc1)(C)C
Number of atoms56
Net Charge0
Forcefieldmultiple
Molecule ID304390
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 Time0:01:59 (hh:mm:ss)

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Calculated Solvation Free Energy

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