C88H68N12O8Zn | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)J4NS
FormulaC88H68N12O8Zn
IUPAC InChI Key
MOAPXBCDKPXYDN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C88H68N12O8.Zn/c1-101-65-29-9-53(10-30-65)97(54-11-31-66(102-2)32-12-54)61-25-45-73-77(49-61)85-90-81(73)89-82-74-46-26-63(99(57-17-37-69(105-5)38-18-57)58-19-39-70(106-6)40-20-58)51-79(74)87(91-82)96-88-80-52-64(100(59-21-41-71(107-7)42-22-59)60-23-43-72(108-8)44-24-60)28-48-76(80)84(95-88)94-86-78-50-62(27-47-75(78)83(92-85)93-86)98(55-13-33-67(103-3)34-14-55)56-15-35-68(104-4)36-16-56;/h9-52H,1-8H3;/q-2;+2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)N(c1ccc2c(c1)C1=[N]=[C]3=c4cc(ccc4=[C]4=[N]=C5[N]6=[C](=[N]=c7n8[Zn@]6([N]1=[C]2=[N]=c8c1ccc(cc71)N(c1ccc(cc1)OC)c1ccc(cc1)OC)N34)c1c5cc(cc1)N(c1ccc(cc1)OC)c1ccc(cc1)OC)N(c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccc(cc1)OC
Number of atoms177
Net Charge0
Forcefieldmultiple
Molecule ID342218
Visibility Public
Molecule Tags

Format

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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time0:50:19 (hh:mm:ss)

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