C55H75N4O6Mg | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)GLVK
FormulaC55H75N4O6Mg
IUPAC InChI Key
DSJXIQQMORJERS-QNTZCRNJSA-M
IUPAC InChI
InChI=1S/C55H75N4O6.Mg/c1-13-39-34(7)41-29-46-48(38(11)60)36(9)43(57-46)27-42-35(8)40(52(58-42)50-51(55(63)64-12)54(62)49-37(10)44(59-53(49)50)28-45(39)56-41)23-24-47(61)65-26-25-33(6)22-16-21-32(5)20-15-19-31(4)18-14-17-30(2)3;/h25,27-32,34-35,39-40,51H,13-24,26H2,1-12H3,(H-,56,57,58,59,60,62);/q-1;+2/p-1/b33-25+,41-29-,42-27-,43-27-,44-28-,45-28-,46-29-,52-50-;/t31-,32-,51-;/m1./s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@@H]1C2=c3c(C1=O)c(c1=CC4=[N]5[Mg]6([N]7=C2[CH](=[CH](C7=Cc2n6c(C=C5[CH](=[CH]4CC)C)c(c2C)C(=O)C)C)CCC(=O)OC/C=C(/CCC[C@@H](CCC[C@@H](CCCC(C)C)C)C)C)n31)C
Number of atoms140
Net Charge0
Forcefieldmultiple
Molecule ID302633
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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) 2000 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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:16:08 (hh:mm:ss)

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