C55H71N4O6Mg | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4QHZ
FormulaC55H71N4O6Mg
IUPAC InChI Key
FBMIDEWOZNHQKD-FOFJUSMOSA-M
IUPAC InChI
InChI=1S/C55H71N4O6.Mg/c1-12-38-35(8)42-27-46-39(13-2)41(30-60)47(57-46)28-43-36(9)40(52(58-43)50-51(55(63)64-11)54(62)49-37(10)44(59-53(49)50)29-45(38)56-42)23-24-48(61)65-26-25-34(7)22-16-21-33(6)20-15-19-32(5)18-14-17-31(3)4;/h13,25,27-33,36,40,51H,2,12,14-24,26H2,1,3-11H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b34-25+,42-27-,43-28-,44-29-,45-29-,46-27-,47-28-,52-50-;/t32-,33-,51-;/m1./s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=Cc1c(C=C)c2=Cc3n4[Mg]56n2c1=CC1=[N]6C(=C2c6n5c(C=c4c(c3C)CC)c(c6C(=O)[C@@H]2C(=O)OC)C)[CH](=[CH]1C)CCC(=O)OC/C=C(\C)/CCC[C@H](C)CCC[C@H](C)CCCC(C)C
Number of atoms136
Net Charge0
Forcefieldmultiple
Molecule ID341275
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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 Time0:20:21 (hh:mm:ss)

ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

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