C47H34F12N8O4SZn | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)EF0B
FormulaC47H34F12N8O4SZn
IUPAC InChI Key
TWBLXEMDDRFJRF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C47H34F12N8O4S.Zn/c48-42(49)45(54,55)19-69-23-6-10-27-31(16-23)39-62-35(27)60-34-26-9-5-22(68-13-3-1-2-4-14-72)15-30(26)38(61-34)63-36-28-11-7-24(70-20-46(56,57)43(50)51)17-32(28)40(65-36)67-41-33-18-25(71-21-47(58,59)44(52)53)8-12-29(33)37(64-39)66-41;/h5-12,15-18,42-44H,1-4,13-14,19-21H2,(H-2,61,62,65,66,72);/q-2;+2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
SCCCCCCOc1ccc2c(c1)[C]1=[N]=c3c4ccc(cc4c4=[N]=[C]5=[N]6[Zn@]7([N]=1C2=[N]=[C]1=c2ccc(cc2=[C](=[N]=C6c2c5cc(cc2)OCC(C(F)F)(F)F)N71)OCC(C(F)F)(F)F)n34)OCC(C(F)F)(F)F
Number of atoms107
Net Charge0
Forcefieldmultiple
Molecule ID156792
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time0:12:58 (hh:mm:ss)

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