C30H40N4O5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)SSDY
FormulaC30H40N4O5
IUPAC InChI Key
XZUHBTJGFVPJSU-NMYZUATCSA-N
IUPAC InChI
InChI=1S/C30H41N4O5/c1-20(26-15-24(39-34-26)16-30(2,3)4)32-19-28(35)27-13-21-8-7-9-23(12-21)37-10-5-6-11-38-25-14-22(17-31-18-25)29(36)33-27/h7-9,12,14-15,17-18,20,22,27-28,32,35H,5-6,10-11,13,16,19H2,1-4H3,(H,33,36)/t20-,22?,27-,28+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]([C@H]1NC(=O)[C@H]2C=[N]=CC(=C2)OCCCCOc2cc(C1)ccc2)CN[C@H](c1noc(c1)CC(C)(C)C)C
Number of atoms79
Net Charge0
Forcefieldmultiple
Molecule ID338036
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 Time0:09:30 (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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