C94H98N4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)VS1I
FormulaC94H98N4
IUPAC InChI Key
RYMKTMLEVWDRMP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C94H98N4/c1-7-11-15-19-73-27-51-85(52-28-73)95(83-47-23-71(5)24-48-83)89-59-35-77(36-60-89)79-39-63-91(64-40-79)97(87-55-31-75(32-56-87)21-17-13-9-3)93-67-43-81(44-68-93)82-45-69-94(70-46-82)98(88-57-33-76(34-58-88)22-18-14-10-4)92-65-41-80(42-66-92)78-37-61-90(62-38-78)96(84-49-25-72(6)26-50-84)86-53-29-74(30-54-86)20-16-12-8-2/h23-70H,7-22H2,1-6H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCc1ccc(cc1)N(c1ccc(cc1)c1ccc(cc1)N(c1ccc(cc1)CCCCC)c1ccc(cc1)C)c1ccc(cc1)c1ccc(cc1)N(c1ccc(cc1)c1ccc(cc1)N(c1ccc(cc1)CCCCC)c1ccc(cc1)C)c1ccc(cc1)CCCCC
Number of atoms196
Net Charge0
Forcefieldmultiple
Molecule ID615218
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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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 Time1:03:05 (hh:mm:ss)

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