C20H19N7O7 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4EDS
FormulaC20H19N7O7
IUPAC InChI Key
ZIHBVFHJWHHEAF-PDSNMNMJSA-N
IUPAC InChI
InChI=1S/C20H23N7O7/c21-20-25-16-15(18(32)26-20)27(9-28)12(8-23-16)7-22-11-3-1-10(2-4-11)17(31)24-13(19(33)34)5-6-14(29)30/h1-5,7-8,12,15,19-20,25,28,33-34H,6,9,21H2,(H,24,31)(H,29,30)/b13-5-,22-7+/t12-,15?,20+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(O)C/C=C(/[C@@H](O)O)\N=C(/O)\c1ccc(cc1)/N=C/[C@@H]1N(CO)[C@@H]2C(=[N]=C1)N[C@@H](N)N=[C]2=O
Number of atoms53
Net Charge-4
Forcefieldmultiple
Molecule ID697852
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1 day, 1:00:08 (hh:mm:ss)

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