C30H34N6O9 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TG5S
FormulaC30H34N6O9
IUPAC InChI Key
NZSFNPKTEBHXQS-WJNSRDFLSA-N
IUPAC InChI
InChI=1S/C30H36N6O9/c1-18(31-25(37)14-15-26(38)39)27(40)32-19(2)30(43)35-16-6-9-24(35)29(42)34-28(41)23(17-20-7-4-3-5-8-20)33-21-10-12-22(13-11-21)36(44)45/h3-5,7-8,10-13,18-19,23-24,33H,6,9,14-17H2,1-2H3,(H,31,37)(H,32,40)(H,38,39)(H,34,41,42)/t18-,19-,23-,24-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)[N-]C(=O)[C@@H](Nc1ccc(cc1)[N+](=O)=[O-])Cc1ccccc1)C)C)CCC(=[O-])O
Number of atoms79
Net Charge-2
Forcefieldmultiple
Molecule ID1937168
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:11:42 (hh:mm:ss)

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