C46H64Br2N6O2S2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)F4D0
FormulaC46H64Br2N6O2S2
IUPAC InChI Key
VMSLDMLMPSBGGH-OGWGMQOBSA-N
IUPAC InChI
InChI=1S/C46H70Br2N6O2S2/c1-49-31-33-51(35-49)27-19-15-11-7-3-5-9-13-17-21-29-53-43(37-23-25-39(47)57-37)41-42(45(53)55)44(38-24-26-40(48)58-38)54(46(41)56)30-22-18-14-10-6-4-8-12-16-20-28-52-34-32-50(2)36-52/h23-26,31-34,41-44H,3-22,27-30,35-36H2,1-2H3/t41-,42-,43-,44?/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cn1cc[n+](c1)CCCCCCCCCCCCN1C(=[O-])[C@@H]2[C@H]([C@H]1c1ccc(s1)Br)C(=[O-])N([C@@H]2c1ccc(s1)Br)CCCCCCCCCCCC[n+]1ccn(c1)C
Number of atoms122
Net Charge2
Forcefieldmultiple
Molecule ID342082
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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Topology History

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 Time0:26:03 (hh:mm:ss)

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