C31H39ClN4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3K1Y
FormulaC31H39ClN4O3
IUPAC InChI Key
WSAYHFFPOHZMKO-WUFINQPMSA-N
IUPAC InChI
InChI=1S/C31H40ClN4O3/c1-20(2)24-8-6-7-22(13-24)18-33-19-28(37)27-15-23-11-21(3)12-26(14-23)39-10-5-4-9-34-30-17-25(31(38)35-27)16-29(32)36-30/h6-8,11-14,16,20,27-28,33-34,37H,4-5,9-10,15,17-19H2,1-3H3,(H,35,38)/t27-,28+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
ClC1=[N]=C2NCCCCOc3cc(C[C@H](NC(=O)C(=C1)C2)[C@@H](CNCc1cccc(c1)C(C)C)O)cc(c3)C
Number of atoms78
Net Charge0
Forcefieldmultiple
Molecule ID338030
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 Time0:08:30 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

Calculated Solvation Free Energy

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