CompChem-Database: compound details

CompChem-Database: details for selected entry

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

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