Isopropanol | C3H8O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)ISOP
FormulaC3H8O
IUPAC InChI Key
KFZMGEQAYNKOFK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3
IUPAC Name
Propan-2-ol
Common NameIsopropanol
Canonical SMILES (Daylight)
CC(O)C
Number of atoms12
Net Charge0
Forcefieldmultiple
Molecule ID113
ChemSpider ID3644
ChEMBL ID 582
PDB hetId IPA
Visibility Public
Molecule Tags alcohol II ATB3.0 validation Boulanger et al. Dodda et al. Gerber Marenich et al. Mobley et al. Shivakumar et al.

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) 1000 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 Time2:21:01 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

Similar compounds (1-5 of 5)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
30735 C3H7O Propan-2-ol 11 1 ATB
34434 C3H8O Propan-2-ol 12 0 ATB
30592 C3H7O Propan-2-ol 11 -1 ATB
32253 C3H8O Propan-2-ol 12 0 ATB
370982 C3H7O Propan-2-ol 11 0 Error Error
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ATB Pipeline Setting

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Experimental Solvation Free Energies (1-8 of 8)

Calculated Solvation Free Energy

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Solvation Free Energy Data

Status Completed
TI Solvent SPC water
Result -21.0 +/- 1.1 kJ.mol-1
Experimental Solvent water
Experimental Value -19.9 +/- NA kJ.mol-1
ATB Version 3.0
Completion Date 2018-10-12

Solvation Free Energy Plot

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Calculated Solvation Free Energy

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Solvation Free Energy Data

Status Completed
TI Solvent ATB3.0 hexane
Result -11.3 +/- 1.1 kJ.mol-1
Experimental Solvent None
Experimental Value NA +/- NA kJ.mol-1
ATB Version 3.0
Completion Date 2018-10-12

Solvation Free Energy Plot

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Calculated Solvation Free Energy

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