C31H50N4O10 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RWP2
FormulaC31H50N4O10
IUPAC InChI Key
BKEDSGRROQLZFI-GHLKLVNHSA-N
IUPAC InChI
InChI=1S/C31H50N4O10/c1-16(2)14-22(31(8,45)19(5)38)33-25(39)23(17(3)36)34-26(40)24(18(4)37)35-29(44)30(6,7)28(43)32-21(27(41)42)15-20-12-10-9-11-13-20/h9-13,16-19,21-24,36-38,45H,14-15H2,1-8H3,(H,32,43)(H,33,39)(H,34,40)(H,35,44)(H,41,42)/t17-,18+,19-,21-,22-,23-,24-,31+/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(C(=O)N[C@H](C(=O)O)Cc1ccccc1)(C)C)C
Number of atoms95
Net Charge0
Forcefieldmultiple
Molecule ID330913
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 Time0:10:29 (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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