C36H52N4O10 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)O6VP
FormulaC36H52N4O10
IUPAC InChI Key
XURZFDHMKMBTLO-CGVDRUTISA-N
IUPAC InChI
InChI=1S/C36H52N4O10/c1-20(2)17-28(36(6,50)23(5)43)38-33(46)29(21(3)41)40-34(47)30(22(4)42)39-32(45)26(18-24-13-9-7-10-14-24)31(44)37-27(35(48)49)19-25-15-11-8-12-16-25/h7-16,20-23,26-30,41-43,50H,17-19H2,1-6H3,(H,37,44)(H,38,46)(H,39,45)(H,40,47)(H,48,49)/t21-,22+,23-,26-,27-,28-,29-,30-,36+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(C[C@@H]([C@@]([C@@H](O)C)(O)C)NC(=O)[C@H]([C@@H](O)C)NC(=O)[C@H]([C@H](O)C)NC(=O)[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)Cc1ccccc1)C
Number of atoms102
Net Charge0
Forcefieldmultiple
Molecule ID330915
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 Time0:12:10 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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