C40H36N4O16 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5ZAQ
FormulaC40H36N4O16
IUPAC InChI Key
HUHWZXWWOFSFKF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C40H44N4O16/c45-33(46)5-1-17-21(9-37(53)54)29-14-27-19(3-7-35(49)50)22(10-38(55)56)30(43-27)15-28-20(4-8-36(51)52)24(12-40(59)60)32(44-28)16-31-23(11-39(57)58)18(2-6-34(47)48)26(42-31)13-25(17)41-29/h41-44H,1-16H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CCc1c2[nH]c(c1CC(=O)O)[CH2]=c1[nH]c(c(c1CC(=O)O)CCC(=O)O)[CH2]=c1[nH]c(=[CH2]c3[nH]c(=[CH2]2)c(CCC(=O)O)c3CC(=O)O)c(CCC(=O)O)c1CC(=O)O
Number of atoms96
Net Charge-8
Forcefieldmultiple
Molecule ID33693
Visibility Public
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Processing Information

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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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Current Processing StateCompleted
Total Processing Time0:19:43 (hh:mm:ss)

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