BODIPYs dataset

The BODIPYs dataset [Ref-1] contains (gas phase) DFT level geometries and TDDFT level properties of the S₀ → S₁ first electronic excited state of 77412 molecules derived from the BODIPY dye by combinatorial substitution.

BODIPYs

This BODIPYs data set contains 3 files:
77k_BODIPYs_DFT_geom.xyz.bz2 (40 MB)
77k_BODIPYs_PM7_geom.xyz.bz2 (44 MB)
77k_BODIPYs_properties.txt.bz2 (4 MB)

Here is a file with SMILES for the 77k molecules
77k_BODIPYs.smi.bz2 (0.5 MB)

Unzip the files in linux as

bunzip2 -f 77k_BODIPYs.smi.bz2
bunzip2 -f 77k_BODIPYs_properties.txt.bz2
bunzip2 -f 77k_BODIPYs_DFT_geom.xyz.bz2
bunzip2 -f 77k_BODIPYs_PM7_geom.xyz.bz2

Files

77k_BODIPYs_DFT_geom.xyz

Contains coordinates of 77412 BODIPYs relaxed at B3LYP/def2-SVP level.

77k_BODIPYs_PM7_geom.xyz

Contains coordinates of 77412 BODIPYs relaxed using PM7.

77k_BODIPYs_properties.txt

Contains properties of 77412 BODIPYs, calculated at RIJCOSX-CAM-B3LYP/def2-TZVP level as described below

Column 01 names of the molecules made up using site (s_nn) and type of substitution (g_mm)

Example: g_01_s_7_00002 implies there is a substitution at site 7 by group 01. 
The last digits (here _00002) are for indexing and can be ignored.  
Long names (Hextuply/Septuply-substituted) do not contain '_'.

Column 02 T/V in training/validation set in ML
Column 03 State index (always 1)
Column 04 S₀ → S₁ Excitation energy (in cm^-1)
Column 05 S₀ → S₁ Excitation energy (in nm)
Column 06 S₀ → S₁ Excitation energy (in au)
Column 07 S₀ → S₁ Excitation energy (in eV)
Column 08 Oscillator strength of S₀ → S₁ excitation
Column 09 T² (in au²), square of transition dipole moment
Column 10 TX (in au), x-component of transition dipole moment vector
Column 11 TY (in au), y-component of transition dipole moment vector
Column 12 TZ (in au), z-component of transition dipole moment vector
Column 13 DFT Ground State energy (in au)
Column 14 PM7 HOMO (in eV)
Column 15 PM7 LUMO (in eV)
Column 16 PM7 heat of formation (in kcal/mol)

Dataset breakdown

Type	# entries
Unsubstituted	1
Singly-substituted	184
Doubly-substituted	22287
Triply-substituted	10999
Quadruply-substituted	10990
Quintuply-substituted	10982
Hextuply-substituted	10986
Septuply-substituted	10983

Machine for S₀ → S₁ excitation energy of BODIPYs

https://moldis.tifrh.res.in/db/bodipy

Codes for inverse-designing BODIPYs

https://github.com/moldis-group/bodipy

Revision notes

19 August 2021: First upload
14 December 2021: SMILES added for all 77k molecules

References

[Ref-1] Data-driven modeling of S₀ → S₁ transition in the Chemical Space of BODIPYs: High-throughput computation, chemical trends and machine learning guided design
Amit Gupta, Sabyasachi Chakraborty, Debashree Ghosh and Raghunathan Ramakrishnan
The Journal of Chemical Physics, 155 (2021) 244102
https://doi.org/10.1063/5.0076787

Dataset: https://doi.org/10.6084/m9.figshare.16529214.v1