C29H46N4O10 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)11S2
FormulaC29H46N4O10
IUPAC InChI Key
UZHMIGUXAJHSRQ-IUYMRWCRSA-N
IUPAC InChI
InChI=1S/C29H46N4O10/c1-15(2)12-21(29(6,43)18(5)36)31-26(39)25(17(4)35)33-27(40)24(16(3)34)32-23(38)14-22(37)30-20(28(41)42)13-19-10-8-7-9-11-19/h7-11,15-18,20-21,24-25,34-36,43H,12-14H2,1-6H3,(H,30,37)(H,31,39)(H,32,38)(H,33,40)(H,41,42)/t16-,17+,18+,20+,21+,24+,25+,29-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@H](O)[C@H](NC(=O)[C@@H](NC(=O)CC(=O)N[C@H](C(=O)O)Cc1ccccc1)[C@H](O)C)C(=O)N[C@H]([C@](O)([C@@H](O)C)C)CC(C)C
Number of atoms89
Net Charge0
Forcefieldmultiple
Molecule ID330914
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 Time0:09:09 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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Calculated Solvation Free Energy

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