C33H36N4O6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ALAL
FormulaC33H36N4O6
IUPAC InChI Key
ZQHDSLZHMAUUQK-WLUDIELQSA-N
IUPAC InChI
InChI=1S/C33H36N4O6/c1-7-20-19(6)32(42)37-27(20)14-25-18(5)23(10-12-31(40)41)29(35-25)15-28-22(9-11-30(38)39)17(4)24(34-28)13-26-16(3)21(8-2)33(43)36-26/h7-8,14-15,26,35H,1-2,9-13H2,3-6H3,(H,36,43)(H,37,42)(H,38,39)(H,40,41)/b27-14-/t26-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C=C[C@H]1/C(=C/c2[nH]c(c(c2C)CCC(=O)O)CC2=[N]=C([C@@H]([C@H]2CCC(=O)O)C)C[C@H]2NC(=O)C(=C2C)C=C)/NC(=O)[C@@H]1C
Number of atoms79
Net Charge0
Forcefieldmultiple
Molecule ID247911
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) >500 500 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 Time0:06:24 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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