C72H60N12O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5IVH
FormulaC72H60N12O4
IUPAC InChI Key
IDJDNMWKSAYPEX-LVRZSLCJSA-N
IUPAC InChI
InChI=1S/C72H60N12O4/c85-69-53-11-1-12-54(39-53)70(86)78-74-42-58-16-4-24-66-62(58)20-8-36-82(66)46-50-29-33-52(34-30-50)48-84-38-10-22-64-60(18-6-26-68(64)84)44-76-80-72(88)56-14-2-13-55(40-56)71(87)79-75-43-59-17-5-25-67-63(59)21-9-37-83(67)47-51-31-27-49(28-32-51)45-81-35-7-19-61-57(41-73-77-69)15-3-23-65(61)81/h1-44,73-76H,45-48H2,(H,77,85)(H,78,86)(H,79,87)(H,80,88)/b57-41-,58-42+,59-43+,60-44-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1c2cc(cc1)C(=O)NN/C=c/1\cccc3c1cccn3Cc1ccc(cc1)Cn1c3c(ccc1)/c(=C\NNC(=O)c1cc(ccc1)C(=O)NN/C=c\1/c4c(ccc1)n(ccc4)Cc1ccc(cc1)Cn1c4c(ccc1)/c(=C\NNC2=O)/ccc4)/ccc3
Number of atoms148
Net Charge0
Forcefieldmultiple
Molecule ID363487
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 Time0:52:12 (hh:mm:ss)

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