C12H25N3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ED72
FormulaC12H25N3
IUPAC InChI Key
INPYDNOQRCNLPS-NEPJUHHUSA-N
IUPAC InChI
InChI=1S/C12H25N3/c1-2-14-9-4-10-15-12-6-3-5-11(13)7-8-12/h7-8,11-12,14-15H,2-6,9-10,13H2,1H3/t11-,12+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCNCCCN[C@H]1CCC[C@H](C=C1)N
Number of atoms40
Net Charge0
Forcefieldmultiple
Molecule ID1164177
ChEMBL ID 40414
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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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:

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 Time1:48:06 (hh:mm:ss)

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Experimental Solvation Free Energies (0-0 of 0)

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