CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197557 (2540432)

Formula C₁₂H₇Br₂N₃

MW 353.02

InChIKey GLSQJIRQQYNWTM-UHFFFAOYNA-N

Entry_Date 2023-09-01

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 119.40046

PM7_Total_Energy_ev -2569.77477

PM7_Electronic_Energy_ev -15305.35051

PM7_Dipole_Debye 3.63575

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.38

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 272.92

PM7_COSMO_Volue_cubic_ang 288.71

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 9.38

PM7_Energy_Gap_ev 8.063

PM7_Global_Hardness_ev 4.0315

PM7_Global_Softness_ev 0.24804663276696018

PM7_Chemical_Potential_ev -5.3485

PM7_Electronigativity_ev 5.3485

PM7_Back_Donation_Energy_ev -1.007875

PM7_Electrophilicity_ev 3.547867078010666

OPENEYE_Name 7-bromo-2-(4-bromophenyl)-[1,2,4]triazolo[1,5-a]pyridine

SMILES c1cc(ccc1c2nc3cc(ccn3n2)Br)Br

Canonical_SMILES Brc1ccc(cc1)c1nc2n(n1)ccc(c2)Br

InChI 1/C12H7Br2N3/c13-9-3-1-8(2-4-9)12-15-11-7-10(14)5-6-17(11)16-12/h1-7H

InChI_3D 1S/C12H7Br2N3/c13-9-3-1-8(2-4-9)12-15-11-7-10(14)5-6-17(11)16-12/h1-7H

AuxInfo 1/0/N:1,2,3,4,10,11,9,5,6,12,8,7,16,17,13,14,15/E:(1,2)(3,4)/rA:24nCCCCCCCCCCCCNNNBrBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;d10;d9s10;s7d8;d7;s8s11s14;s6;s12;s1;s2;s3;s4;s9;s10;s11;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;7.2962,-.5034,0;-.8653,-1.507,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;

Duplicates CHEMBL5197557

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197557.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197557.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197557.sdf

Formula	C₁₂H₇Br₂N₃
MW	353.02
InChIKey	GLSQJIRQQYNWTM-UHFFFAOYNA-N
Entry_Date	2023-09-01
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	119.40046
PM7_Total_Energy_ev	-2569.77477
PM7_Electronic_Energy_ev	-15305.35051
PM7_Dipole_Debye	3.63575
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.38
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	272.92
PM7_COSMO_Volue_cubic_ang	288.71
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	9.38
PM7_Energy_Gap_ev	8.063
PM7_Global_Hardness_ev	4.0315
PM7_Global_Softness_ev	0.24804663276696018
PM7_Chemical_Potential_ev	-5.3485
PM7_Electronigativity_ev	5.3485
PM7_Back_Donation_Energy_ev	-1.007875
PM7_Electrophilicity_ev	3.547867078010666
OPENEYE_Name	7-bromo-2-(4-bromophenyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILES	c1cc(ccc1c2nc3cc(ccn3n2)Br)Br
Canonical_SMILES	Brc1ccc(cc1)c1nc2n(n1)ccc(c2)Br
InChI	1/C12H7Br2N3/c13-9-3-1-8(2-4-9)12-15-11-7-10(14)5-6-17(11)16-12/h1-7H
InChI_3D	1S/C12H7Br2N3/c13-9-3-1-8(2-4-9)12-15-11-7-10(14)5-6-17(11)16-12/h1-7H
AuxInfo	1/0/N:1,2,3,4,10,11,9,5,6,12,8,7,16,17,13,14,15/E:(1,2)(3,4)/rA:24nCCCCCCCCCCCCNNNBrBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;d10;d9s10;s7d8;d7;s8s11s14;s6;s12;s1;s2;s3;s4;s9;s10;s11;/rC:4.7832,.364,0;4.7834,-1.371,0;5.7884,.364,0;5.7886,-1.371,0;4.2858,-.5035,0;6.2962,-.5034,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;2.6938,-1.3184,0;2.6938,.311,0;1.736,0,0;7.2962,-.5034,0;-.8653,-1.507,0;4.5326,.7966,0;4.5327,-1.8037,0;6.0371,.7978,0;6.0373,-1.8047,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;
Duplicates	CHEMBL5197557
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197557.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197557.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197557.sdf