C26H36N4O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AZN1
FormulaC26H36N4O2
IUPAC InChI Key
QAOIXJUUVYQRIR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C26H36N4O2/c1-25(2,3)29-17-22-11-8-12-23(14-22)18-30(26(4,5)6)24(32)28-16-21-10-7-9-20(13-21)15-27-19-31/h7-14,29H,15-18H2,1-6H3,(H,28,32)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C=NCc1cccc(c1)CNC(=O)N(C(C)(C)C)Cc1cccc(c1)CNC(C)(C)C
Number of atoms68
Net Charge0
Forcefieldmultiple
Molecule ID306519
Visibility Public
Molecule Tags

Force Field Parameters

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.

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Data

Current Processing StateCompleted
Total Processing Time0:04:12 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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