C64H32Cl8N8Mg | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)XBTM
FormulaC64H32Cl8N8Mg
IUPAC InChI Key
MECLZOPYAVNDFX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C64H32Cl8N8.Mg/c65-41-17-1-33(2-18-41)49-50(34-3-19-42(66)20-4-34)58-73-57(49)77-59-51(35-5-21-43(67)22-6-35)52(36-7-23-44(68)24-8-36)61(74-59)79-63-55(39-13-29-47(71)30-14-39)56(40-15-31-48(72)32-16-40)64(76-63)80-62-54(38-11-27-46(70)28-12-38)53(60(75-62)78-58)37-9-25-45(69)26-10-37;/h1-32H;/q-1;+1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)C1=C(c2ccc(cc2)Cl)[C]2=[N]3C1=[N]=[C]1=[N]=[C](=C(C=1c1ccc(cc1)Cl)c1ccc(cc1)Cl)=[N]=[C]1=[N]=[C](=[N]=c4n([Mg]3)c(=[N]=2)c(c2ccc(cc2)Cl)c4c2ccc(cc2)Cl)C(=C1c1ccc(cc1)Cl)c1ccc(cc1)Cl
Number of atoms113
Net Charge0
Forcefieldmultiple
Molecule ID537012
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time0:11:07 (hh:mm:ss)

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