From: Effects of multiple conformers per compound upon 3-D similarity search and bioassay data analysis
10-K set | 156-K set | 734-K set | Entire PubChem3D Contents | |
---|---|---|---|---|
Heavy atom count | 24.5 ± 6.4 | 25.1 ± 6.4 | 24.6 ± 6.4 | 26.3 ± 7.0 |
Rotatable bond count | 5.5 ± 2.7 | 5.5 ± 2.8 | 5.5 ± 2.7 | 6.8 ± 3.0 |
Effective rotor count | 6.1 ± 2.8 | 6.1 ± 2.9 | 6.1 ± 2.8 | 7.4 ± 3.0 |
RMSDthresh | 0.8 ± 0.2 | 0.8 ± 0.2 | 0.8 ± 0.2 | 0.9 ± 0.3 |
Monopole volume (Å3) | 475.4 ± 124.7 | 487.0 ± 123.3 | 474.1 ± 124.0 | 509.0 ± 137.1 |
Qx (Å5) | 13.8 ± 6.9 | 14.3 ± 7.2 | 12.6 ± 7.0 | 13.6 ± 7.8 |
Qy (Å5) | 3.5 ± 1.6 | 3.6 ± 1.6 | 3.3 ± 1.6 | 3.6 ± 1.8 |
Qz (Å5) | 1.4 ± 0.6 | 1.4 ± 0.6 | 1.3 ± 0.6 | 1.5 ± 0.6 |
Total feature count | 8.1 ± 2.6 | 8.4 ± 2.7 | 8.1 ± 2.6 | 8.5 ± 2.7 |
Hydrogen- bond acceptor count | 3.0 ± 1.6 | 2.9 ± 1.6 | 2.9 ± 1.6 | 3.0 ± 1.6 |
Hydrogen- bond donor count | 1.1 ± 1.0 | 1.2 ± 1.0 | 1.1 ± 1.0 | 1.2 ± 1.0 |
Anion count | 0.2 ± 0.4 | 0.2 ± 0.4 | 0.2 ± 0.4 | 0.2 ± 0.4 |
Cation count | 0.6 ± 0.8 | 0.8 ± 0.9 | 0.6 ± 0.8 | 0.7 ± 0.9 |
Hydrophobe count | 0.3 ± 0.6 | 0.3 ± 0.6 | 0.3 ± 0.6 | 0.5 ± 0.8 |
Ring count | 3.0 ± 1.2 | 3.1 ± 1.2 | 3.0 ± 1.2 | 3.0 ± 1.3 |