C26H20N4O10 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)BNJF
FormulaC26H20N4O10
IUPAC InChI Key
UZCIMHNCBMVTAK-AREMUKBSSA-N
IUPAC InChI
InChI=1S/C26H22N4O10/c1-2-3-4-23(31)27-21-7-5-14(9-19(21)24(32)33)15-6-8-22-20(10-15)25(34)40-26(35,28-22)16-11-17(29(36)37)13-18(12-16)30(38)39/h5-13,28,35H,2-4H2,1H3,(H,27,31)(H,32,33)/t26-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=N(=O)c1cc(N(=O)=O)cc(c1)[C@]1(O)Nc2c(C(=O)O1)cc(cc2)c1ccc(c(c1)C(=O)O)NC(=O)CCCC
Number of atoms60
Net Charge-2
Forcefieldmultiple
Molecule ID458797
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
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Data

Current Processing StateCompleted
Total Processing Time2:19:36 (hh:mm:ss)

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