C78H78N6 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)W2IR
FormulaC78H78N6
IUPAC InChI Key
AWHUZQUZVGOOCL-OXYCXRCDSA-N
IUPAC InChI
InChI=1S/C78H82N6/c1-75(2,3)61-29-21-55(22-30-61)65-37-38-66(56-23-31-62(32-24-56)76(4,5)6)70-69(65)79-73(80-70)59-17-13-51(14-18-59)53-41-45-83(46-42-53)49-50-84-47-43-54(44-48-84)52-15-19-60(20-16-52)74-81-71-67(57-25-33-63(34-26-57)77(7,8)9)39-40-68(72(71)82-74)58-27-35-64(36-28-58)78(10,11)12/h13-48,53-54,65,67,80,82H,49-50H2,1-12H3/t65-,67?/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(c1ccc(cc1)[C@@H]1C=CC(=C2C1=[N]=C(N2)c1ccc(cc1)c1cc[n+](cc1)CC[n+]1ccc(cc1)c1ccc(cc1)C1=[N]=C2C(=C(C=C[C@H]2c2ccc(cc2)C(C)(C)C)c2ccc(cc2)C(C)(C)C)N1)c1ccc(cc1)C(C)(C)C)(C)C
Number of atoms162
Net Charge2
Forcefieldmultiple
Molecule ID306681
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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) 1000 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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1:34:13 (hh:mm:ss)

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