C44H28N4O12S4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XGMN
FormulaC44H28N4O12S4
IUPAC InChI Key
HKJDAVULMKMBTG-XXHOWPKRSA-N
IUPAC InChI
InChI=1S/C44H40N4O12S4/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57/h1-24,45-60H/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38?,44-39-,44-40?
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OS(c1ccc(cc1)/C/1=c/2ccc([nH]2)/C(=c2/cc/c(=C(/c3[nH]/c(=C(c4[nH]c1cc4)/c1ccc(cc1)S(O)(O)O)/cc3)c1ccc(cc1)S(O)(O)O)/[nH]2)/c1ccc(cc1)S(O)(O)O)(O)O
Number of atoms92
Net Charge-2
Forcefieldmultiple
Molecule ID36558
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 Time6:08:36 (hh:mm:ss)

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