C18H30N7O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NJJI
FormulaC18H30N7O5
IUPAC InChI Key
APFNLXZFLCEFOH-GTAFEMJLSA-N
IUPAC InChI
InChI=1S/C18H31N7O5/c1-2-5-21-9(3-4-10(19)18(28)29)6-11-13(26)14(27)17(30-11)25-8-24-12-15(20)22-7-23-16(12)25/h7-11,13-14,17,26-27H,2-6,20-21H2,1,19H3,(H,28,29)/t9-,10-,11+,13+,14+,17+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[NH2+][C@H](C[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)CC[C@@H](C(=[O-])O)[NH3+]
Number of atoms60
Net Charge1
Forcefieldmultiple
Molecule ID20248
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 Time0:06:13 (hh:mm:ss)

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