C18H29N7O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JIX4
FormulaC18H29N7O3S
IUPAC InChI Key
PJVTUEPWPBRPSY-TWOLTSLPSA-N
IUPAC InChI
InChI=1S/C18H29N7O3S/c19-6-3-1-2-4-11(5-7-20)29-8-12-14(26)15(27)18(28-12)25-10-24-13-16(21)22-9-23-17(13)25/h5,9-10,12,14-15,18,26-27H,1-4,6-8,19-21H2/b11-5-/t12-,14-,15-,18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NCCCCC/C(=C/CN)/SC[C@H]1O[C@@H](N2C=[N]=C3C2=[N]=[CH]=[N]=C3N)[C@H](O)[C@@H]1O
Number of atoms58
Net Charge0
Forcefieldmultiple
Molecule ID313631
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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Topology History

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 Time0:16:12 (hh:mm:ss)

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