C72H84N12 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)3Z4B
FormulaC72H84N12
IUPAC InChI Key
VIMCYPYFNMOHLL-HGSJGZDUSA-N
IUPAC InChI
InChI=1S/C72H84N12/c1-2-14-62-61(13-1)73-37-49-25-51-29-52(26-49)40-76-64-16-4-6-18-66(64)80-44-56-32-58-36-60(34-56)48-84-72-24-12-11-23-71(72)83-47-59-33-55(43-79-65-17-5-3-15-63(65)75-39-51)31-57(35-59)45-81-69-21-9-7-19-67(69)77-41-53-27-50(38-74-62)28-54(30-53)42-78-68-20-8-10-22-70(68)82-46-58/h25-48,61-72H,1-24H2/b73-37+,74-38+,75-39+,76-40+,77-41+,78-42+,79-43+,80-44+,81-45+,82-46+,83-47+,84-48+/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C1CC[C@@H]2[C@@H](C1)/N=C/c1cc3/C=N/[C@@H]4CCCC[C@H]4/N=C/c4cc5/C=N/[C@H]6[C@H](/N=C/c7cc(/C=N/2)cc(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2cc(/C=N/[C@H]8[C@H](/N=C/c(c1)c3)CCCC8)cc(c2)/C=N/[C@H]1[C@H](/N=C/c(c4)c5)CCCC1)c7)CCCC6
Number of atoms168
Net Charge0
Forcefieldmultiple
Molecule ID369702
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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:16:28 (hh:mm:ss)

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