Toluene | C7H8 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)_I0L
FormulaC7H8
IUPAC InChI Key
YXFVVABEGXRONW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H8/c1-7-5-3-2-4-6-7/h2-6H,1H3
IUPAC Name
methylbenzene
Common NameToluene
Canonical SMILES (Daylight)
Cc1ccccc1
Number of atoms15
Net Charge0
Forcefieldmultiple
Molecule ID21
ChemSpider ID1108
ChEMBL ID 9113
PDB hetId MBN
Visibility Public
Molecule Tags ATB3.0 validation Boulanger et al. Dodda et al. Gerber Marenich et al. Mobley et al. phenyl 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

Available charge assignments

OFraMP_ID: 4

OFraMP_hash: d7d86

Total charge: -0.00
C1: -0.448
C2: 0.290
C3: -0.260
C4: -0.100
C5: -0.157
C6: -0.100
C7: -0.260
H1: 0.124
H2: 0.124
H3: 0.124
H4: 0.142
H5: 0.122
H6: 0.135
H7: 0.122
H8: 0.142

OFraMP_ID: 11

OFraMP_hash: d7d86

Total charge: -0.00
C1: -0.448
C2: 0.290
C3: -0.260
C4: -0.100
C5: -0.157
C6: -0.100
C7: -0.260
H1: 0.124
H2: 0.124
H3: 0.124
H4: 0.142
H5: 0.122
H6: 0.135
H7: 0.122
H8: 0.142

OFraMP_ID: 15

OFraMP_hash: d7d86

Total charge: 0.0
C1: -0.448
C2: 0.290
C3: -0.260
C4: -0.100
C5: -0.157
C6: -0.100
C7: -0.260
H1: 0.124
H2: 0.124
H3: 0.124
H4: 0.142
H5: 0.122
H6: 0.135
H7: 0.122
H8: 0.142

OFraMP_ID: 23

OFraMP_hash: d7d86

Total charge: 0.00
C1: -0.448
C2: 0.290
C3: -0.260
C4: -0.100
C5: -0.157
C6: -0.100
C7: -0.260
H1: 0.124
H2: 0.124
H3: 0.124
H4: 0.142
H5: 0.122
H6: 0.135
H7: 0.122
H8: 0.142

OFraMP_ID: 36

OFraMP_hash: d7d86

Total charge: -0.00
C1: -0.448
C2: 0.290
C3: -0.260
C4: -0.100
C5: -0.157
C6: -0.100
C7: -0.260
H1: 0.124
H2: 0.124
H3: 0.124
H4: 0.142
H5: 0.122
H6: 0.135
H7: 0.122
H8: 0.142
Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.<br>Click to toggle size.

Fig 1. Equivalent atoms within the molecule as predicted by the ATB algorithm. Atom name and unique equivalence class integer code (in brackets) is given for each atom. Node color also maps to the equivalence class.
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Coordinate and Topology Files

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 Time10 days, 14:24:47 (hh:mm:ss)

Similar compounds (1-1 of 1)

ATB Pipeline Setting

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The maximum QM level is computed using the ATB Pipeline atom limits but can be manually increased on a case by case basis.

Experimental Solvation Free Energies (1-26 of 26)

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Calculated Solvation Free Energy

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Solvation Free Energy Data

Status Completed
TI Solvent ATB3.0 hexane
Result -19.1 +/- 0.7 kJ.mol-1
Experimental Solvent hexane
Experimental Value -20.2 +/- 0.8 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 SPC water
Result -1.2 +/- 0.5 kJ.mol-1
Experimental Solvent water
Experimental Value -3.8 +/- 0.8 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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