C11H20N3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SPN4
FormulaC11H20N3
IUPAC InChI Key
OTTBASCTQNQULP-UWVGGRQHSA-N
IUPAC InChI
InChI=1S/C11H20N3/c1-7(2)9-5-4-8(3)10(6-9)14-11(12)13/h4,9-10,14H,1,5-6,12-13H2,2-3H3/t9-,10-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
NC(=[NH2])N[C@H]1C[C@H](CC=C1C)C(=C)C
Number of atoms34
Net Charge1
Forcefieldmultiple
Molecule ID364820
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
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Data

Current Processing StateCompleted
Total Processing Time18:08:10 (hh:mm:ss)

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