C25H24N6O2S | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)MNZM
FormulaC25H24N6O2S
IUPAC InChI Key
BRRIQHQKMFCTSI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C25H25N6O2S/c1-3-31-23(18-10-12-26-13-11-18)29-30-25(31)34-16-22(32)27-20-8-5-9-21(15-20)28-24(33)19-7-4-6-17(2)14-19/h4-10,12-15H,3,11,16H2,1-2H3,(H,27,32)(H,28,33)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCn1c(SCC(=O)Nc2cccc(c2)NC(=O)c2cccc(c2)C)nnc1C1=CC=[N]=CC1
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID344850
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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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) 1000 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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time0:06:04 (hh:mm:ss)

ATB Pipeline Setting

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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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