C20H22N7O7 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ENJJ
FormulaC20H22N7O7
IUPAC InChI Key
SOLDMABTLJJUOK-ZOQARJCVSA-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/h1-4,7,12-14,19,28-30,33-34H,8-9H2,(H,24,31)(H4,21,23,25,26,32)/b22-7+/t12-,13+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N=c1[nH]c2c(c(=O)[nH]1)N(CO)[C@@H](CN2)/C=N/c1ccc(cc1)/C(=N/[C@H](C(O)O)C#C[C@@H](O)O)/O
Number of atoms56
Net Charge-1
Forcefieldmultiple
Molecule ID697862
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time1 day, 4:19:19 (hh:mm:ss)

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