C22H24N2OS | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZG6J
FormulaC22H24N2OS
IUPAC InChI Key
XCLGTVDKEQJVMP-QHAWAJNXSA-N
IUPAC InChI
InChI=1S/C22H25N2OS/c25-22-23(14-17-8-3-1-4-9-17)19-16-26-13-7-12-20(26)21(19)24(22)15-18-10-5-2-6-11-18/h1-6,8-11,19-21H,7,12-16H2/t19-,20+,21-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1N(Cc2ccccc2)[C@@H]2[C@H](N1Cc1ccccc1)C[S@@]1[C@H]2CCC1
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID607495
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 Time5:48:42 (hh:mm:ss)

Similar compounds (1-2 of 2)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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