C17H20ClN3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)J64M
FormulaC17H20ClN3O
IUPAC InChI Key
VPALCMIVSUMODA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H20ClN3O/c1-10-7-12(17(2,3)4)16(22)15(8-10)21-19-13-6-5-11(18)9-14(13)20-21/h5-9,19-20,22H,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc2c(c1)[nH]n([nH]2)c1cc(C)cc(c1O)C(C)(C)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID606869
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.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time2:38:41 (hh:mm:ss)

Other conformers for this molecule (1-15 of 15)

Compare All Topologies (16)RMSD Matrix (16)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1
Compare 
612676 C17H20ClN3O - 42 0 ATB -17.592 Compare with
612718 C17H20ClN3O - 42 0 ATB -0.085 Compare with
613075 C17H20ClN3O - 42 0 ATB -5.774 Compare with
613084 C17H20ClN3O - 42 0 ATB -0.179 Compare with
612105 C17H20ClN3O - 42 0 ATB -15.738 Compare with
612174 C17H20ClN3O - 42 0 ATB -17.448 Compare with
612246 C17H20ClN3O - 42 0 ATB -17.580 Compare with
612674 C17H20ClN3O - 42 0 ATB -16.604 Compare with
612704 C17H20ClN3O - 42 0 ATB -15.840 Compare with
612762 C17H20ClN3O - 42 0 ATB 27.060 Compare with
613081 C17H20ClN3O - 42 0 ATB -17.577 Compare with
600273 C17H20ClN3O - 42 0 ATB -0.071 Compare with
612173 C17H20ClN3O - 42 0 ATB -17.448 Compare with
612233 C17H20ClN3O - 42 0 ATB -15.553 Compare with
612583 C17H20ClN3O - 42 0 ATB -4.231 Compare with
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Similar compounds (1-15 of 15)

Molid  Formula  Iupac  Atoms  Charge  Curation 
612704 C17H20ClN3O - 42 0 ATB
612674 C17H20ClN3O - 42 0 ATB
612246 C17H20ClN3O - 42 0 ATB
612174 C17H20ClN3O - 42 0 ATB
612105 C17H20ClN3O - 42 0 ATB
613084 C17H20ClN3O - 42 0 ATB
613075 C17H20ClN3O - 42 0 ATB
612718 C17H20ClN3O - 42 0 ATB
612676 C17H20ClN3O - 42 0 ATB
612583 C17H20ClN3O - 42 0 ATB
612233 C17H20ClN3O - 42 0 ATB
612173 C17H20ClN3O - 42 0 ATB
600273 C17H20ClN3O - 42 0 ATB
613081 C17H20ClN3O - 42 0 ATB
612762 C17H20ClN3O - 42 0 ATB
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ATB Pipeline Setting

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Experimental Solvation Free Energies (0-0 of 0)

Calculated Solvation Free Energy

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