C40H42N16O9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NDTE
FormulaC40H42N16O9
IUPAC InChI Key
CQXMCEKLKAUMNS-UIOOFZCWSA-N
IUPAC InChI
InChI=1S/C40H42N16O9/c1-55(17-21-15-44-33-29(46-21)31(41)51-39(43)53-33)23-7-3-19(4-8-23)35(60)48-25(37(62)63)11-13-27(57)50-40-52-32(42)30-34(54-40)45-16-22(47-30)18-56(2)24-9-5-20(6-10-24)36(61)49-26(38(64)65)12-14-28(58)59/h3-10,15-16,25-26H,11-14,17-18,41-43H2,1-2H3,(H,48,60)(H,49,61)(H,50,57)(H,58,59)(H,62,63)(H,64,65)/t25-,26-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N[C]1=[N]=C(N)C2=[N]=C(C=[N]=[C]2=[N]=1)CN(c1ccc(cc1)C(=O)N[C@H](C(=O)O)CCC(=O)O)C)CC[C@@H](C(=O)O)NC(=O)c1ccc(cc1)N(CC1=[N]=C2[C](=[N]=C1)=[N]=[C](=[N]=C2N)N)C
Number of atoms107
Net Charge0
Forcefieldmultiple
Molecule ID36371
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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Data

Current Processing StateCompleted
Total Processing Time0:48:23 (hh:mm:ss)

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