C35H43N3O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)9OG1
FormulaC35H43N3O4
IUPAC InChI Key
LUJWXMKDHHFLOK-JHOUSYSJSA-N
IUPAC InChI
InChI=1S/C35H43N3O4/c1-23(2)26-9-7-10-29(19-26)35(12-13-35)37-22-33(40)32-17-25-8-6-11-31(16-25)42-15-5-4-14-36-30-20-27(24(3)39)18-28(21-30)34(41)38-32/h6-11,16,18-21,23,32-33,36-37,40H,4-5,12-15,17,22H2,1-3H3,(H,38,41)/t32-,33+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O[C@@H]([C@@H]1Cc2cccc(c2)OCCCCNc2cc(C(=O)N1)cc(c2)C(=O)C)CNC1(CC1)c1cccc(c1)C(C)C
Number of atoms85
Net Charge0
Forcefieldmultiple
Molecule ID338011
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.

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Data

Current Processing StateCompleted
Total Processing Time0:13:28 (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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