C15H16N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1XYJ
FormulaC15H16N4O
IUPAC InChI Key
LSUAPUGYEULDQN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H16N4O/c16-6-5-11-8-17-13-4-3-10(7-12(11)13)15-18-14(19-20-15)9-1-2-9/h3-4,7-9,17H,1-2,5-6,16H2
IUPAC Name
2-[5-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1H-indol-3-yl]ethanamine
Common Name
Canonical SMILES (Daylight)
NCCc1c[nH]c2c1cc(cc2)C1=[N]=[C](=NO1)C1CC1
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID351101
ChEMBL ID 38482
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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 7:26:32 (hh:mm:ss)

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