C48H47N3O4S3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CJEO
FormulaC48H47N3O4S3
IUPAC InChI Key
WZGXSNHXTGGEGJ-NFNILXPZSA-N
IUPAC InChI
InChI=1S/C48H47N3O4S3/c1-2-3-4-5-6-13-27-49-46(55)44(58-48(49)56)47-50(31-43(52)53)45(54)42(57-47)30-33-23-26-41-39(29-33)37-19-14-20-40(37)51(41)36-24-21-32(22-25-36)28-38(34-15-9-7-10-16-34)35-17-11-8-12-18-35/h7-12,15-18,21-26,28-30,37,40H,2-6,13-14,19-20,27,31H2,1H3,(H,52,53)/b42-30+,47-44-/t37-,40-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCN1C(=S)S/C(=c/2s/c(=C/c3ccc4c(c3)[C@@H]3CCC[C@@H]3N4c3ccc(cc3)C=C(c3ccccc3)c3ccccc3)/c(=O)n2CC(=O)O)/C1=O
Number of atoms105
Net Charge0
Forcefieldmultiple
Molecule ID36782
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:16:33 (hh:mm:ss)

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