C12H21N7O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UABY
FormulaC12H21N7O4
IUPAC InChI Key
IWOQKXOCOQJCBU-ZKWXMUAHSA-N
IUPAC InChI
InChI=1S/C12H22N7O4/c1-6(10(21)14-4)17-12(23)9(5-15-19-13)18-11(22)7(2)16-8(3)20/h6-7,9,13H,5H2,1-4H3,(H,14,21)(H,16,20)(H,17,23)(H,18,22)/t6-,7-,9-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N=[N]=NC[C@@H](C(=O)N[C@H](C(=O)NC)C)NC(=O)[C@@H](NC(=O)C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1210366
Visibility Public
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Format

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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 Time20:34:46 (hh:mm:ss)

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