C32F16N8Zn | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9KT9
FormulaC32F16N8Zn
IUPAC InChI Key
BEAYCAVYGQXGEJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C32F16N8.Zn/c33-9-1-2(10(34)18(42)17(9)41)26-49-25(1)53-27-3-4(12(36)20(44)19(43)11(3)35)29(50-27)55-31-7-8(16(40)24(48)23(47)15(7)39)32(52-31)56-30-6-5(28(51-30)54-26)13(37)21(45)22(46)14(6)38;/q-2;+2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1c(F)c(F)c2c(c1F)[C]1=[N]=c3c4c(F)c(F)c(c(c4c4=[N]=[C]5=[N]6[Zn@]7([N]=1C2=[N]=[C]1=c2c(F)c(F)c(c(c2=[C](=[N]=C6c2c5c(F)c(c(c2F)F)F)N71)F)F)n34)F)F
Number of atoms57
Net Charge0
Forcefieldmultiple
Molecule ID364601
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:14:17 (hh:mm:ss)

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