C55H73N4O5Mg | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)DM1U
FormulaC55H73N4O5Mg
IUPAC InChI Key
PDDFDONFWIXLFX-KHHXMTRUSA-N
IUPAC InChI
InChI=1S/C55H73N4O5.Mg/c1-13-39-35(8)42-28-44-37(10)41(24-25-48(60)64-27-26-34(7)23-17-22-33(6)21-16-20-32(5)19-15-18-31(3)4)52(58-44)50-51(55(62)63-12)54(61)49-38(11)45(59-53(49)50)30-47-40(14-2)36(9)43(57-47)29-46(39)56-42;/h26,28-33,51H,13-25,27H2,1-12H3,(H-,56,59,61);/q-1;+2/p-1/b34-26+,42-28-,43-29-,44-28-,45-30-,46-29-,47-30-,52-50-;/t32-,33-,51+;/m1./s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@H]1C2=c3c(C1=O)c(/c/1=C/C4=[N]/[C](=C\c5n([Mg]n31)c(/C=[C]/1\[N]=C2C(=C1C)CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)\C)c(c5CC)C)/C(=C4CC)C)C
Number of atoms137
Net Charge0
Forcefieldmultiple
Molecule ID248389
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) >500 500 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 Time0:18:04 (hh:mm:ss)

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