CHEMBL5199691 (2542680) |
Formula | C12H7Br2N3 |
MW | 353.02 |
InChIKey | ZWIMHUHGTFSTQE-UHFFFAOYNA-N |
Entry_Date | 2023-10-01 |
Net_Charge | 0 |
Number_Atoms | 24 |
Number_Heavy_Atoms | 17 |
Number_Rings | 3 |
Number_Bonds | 26 |
Rotat_Bonds | 1 |
Unbranched_Chain | 1 |
Chiral_Centers | 0 |
ONatoms | 3 |
HB_Donor | 0 |
HB_Acceptor | 2 |
OpenEye_HB_Donors | 0 |
OpenEye_HB_Acceptors | 2 |
Lipinski_HB_Donors | 0 |
Lipinski_HB_Acceptors | 3 |
Lipinski_Violations | 0 |
XLogP3 | 0 |
XLogP | 4.34 |
logP | 3.9213 |
PSA | 30.19 |
MR | 73.823 |
ABS | 0.55 |
Solubility | soluble |
Aggregator | Pass |
PM7_Heat_of_Formation_kcal_per_mol | 120.88366 |
PM7_Total_Energy_ev | -2569.70466 |
PM7_Electronic_Energy_ev | -15378.34162 |
PM7_Dipole_Debye | 3.05568 |
PM7_Point_Group | Cs |
PM7_HOMO_Energy_ev | -9.441 |
PM7_LUMO_Energy_ev | -1.308 |
PM7_COSMO_Area_square_ang | 272.78 |
PM7_COSMO_Volue_cubic_ang | 288.23 |
PM7_Electron_Affinity_ev | 1.308 |
PM7_Ionization_Energy_ev | 9.441 |
PM7_Energy_Gap_ev | 8.133 |
PM7_Global_Hardness_ev | 4.0665 |
PM7_Global_Softness_ev | 0.24591171769334808 |
PM7_Chemical_Potential_ev | -5.3745 |
PM7_Electronigativity_ev | 5.3745 |
PM7_Back_Donation_Energy_ev | -1.016625 |
PM7_Electrophilicity_ev | 3.5516107524898564 |
OPENEYE_Name | 6-bromo-2-(3-bromophenyl)-[1,2,4]triazolo[1,5-a]pyridine |
SMILES | c1cc(cc(c1)Br)c2nc3ccc(cn3n2)Br |
Canonical_SMILES | Brc1cccc(c1)c1nc2n(n1)cc(cc2)Br |
InChI | 1/C12H7Br2N3/c13-9-3-1-2-8(6-9)12-15-11-5-4-10(14)7-17(11)16-12/h1-7H |
InChI_3D | 1S/C12H7Br2N3/c13-9-3-1-2-8(6-9)12-15-11-5-4-10(14)7-17(11)16-12/h1-7H |
AuxInfo | 1/0/N:1,2,3,10,9,4,11,5,6,12,8,7,16,17,13,14,15/rA:24nCCCCCCCCCCCCNNNBrBrHHHHHHH/rB:d1;s1;;s2d4;d3s4;s5;;s8;d9;;s10d11;s7d8;d7;s8s11s14;s6;s12;s1;s2;s3;s4;s9;s10;s11;/rC:5.787,.3662,0;4.787,.3618,0;6.291,-.5035,0;4.7897,-1.3733,0;4.2858,-.5035,0;5.7948,-1.3777,0;3.2858,-.5036,0;1.736,0,0;.868,.5079,0;;.868,-1.5037,0;0,-1.0058,0;2.6938,.311,0;2.6938,-1.3184,0;1.736,-1.0071,0;6.2962,-2.243,0;-.8653,-1.507,0;6.0358,.8,0;4.5364,.7944,0;6.791,-.5013,0;4.5391,-1.806,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0; |
Duplicates | CHEMBL5199691 |
mol2_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199691.mol2 |
pdbqt_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199691.pdbqt |
sdf_Path | /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199500-0005199749/CHEMBL5199691.sdf |