C15H23N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ZP2I
FormulaC15H23N3O
IUPAC InChI Key
OSIJGEIXGHVGBL-ZDUSSCGKSA-N
IUPAC InChI
InChI=1S/C15H23N3O/c1-11-9-16-17-15(11)13-6-7-18(10-13)14(19)8-12-4-2-3-5-12/h9,12-13H,2-8,10H2,1H3,(H,16,17)/t13-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N1CC[C@@H](C1)c1n[nH]cc1C)CC1CCCC1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1633442
ChEMBL ID 3448630
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 Time1:43:43 (hh:mm:ss)

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Calculated Solvation Free Energy

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