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

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)HO7A
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 ID612866
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: 107

OFraMP_hash: 78015

Total charge: 0.00
C1: -0.183
C2: -0.088
C3: -0.270
C4: 0.294
C5: -0.270
C6: -0.088
C7: -0.441
H1: 0.134
H2: 0.123
H3: 0.147
H4: 0.147
H5: 0.123
H6: 0.124
H7: 0.124
H8: 0.124
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) 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 Time2:37:47 (hh:mm:ss)

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.

Calculated Solvation Free Energy

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