CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5196709 (2539523)

Formula C₁₂H₇Br₂N₃

MW 353.02

InChIKey XRYLOVUFSCWBPU-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 123.26307

PM7_Total_Energy_ev -2569.57991

PM7_Electronic_Energy_ev -15613.03726

PM7_Dipole_Debye 1.81566

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.356

PM7_LUMO_Energy_ev -1.182

PM7_COSMO_Area_square_ang 268.5

PM7_COSMO_Volue_cubic_ang 287.93

PM7_Electron_Affinity_ev 1.182

PM7_Ionization_Energy_ev 9.356

PM7_Energy_Gap_ev 8.174

PM7_Global_Hardness_ev 4.087

PM7_Global_Softness_ev 0.24467824810374358

PM7_Chemical_Potential_ev -5.269

PM7_Electronigativity_ev 5.269

PM7_Back_Donation_Energy_ev -1.02175

PM7_Electrophilicity_ev 3.3964229263518475

OPENEYE_Name 6-bromo-2-(2-bromophenyl)-[1,2,4]triazolo[1,5-a]pyridine

SMILES c1ccc(c(c1)c2nc3ccc(cn3n2)Br)Br

Canonical_SMILES Brc1ccc2n(c1)nc(n2)c1ccccc1Br

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

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

AuxInfo 1/0/N:1,2,3,4,10,9,11,12,5,6,8,7,17,16,13,14,15/rA:24nCCCCCCCCCCCCNNNBrBrHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d9;;s10d11;s7d8;d7;s8s11s14;s6;s12;s1;s2;s3;s4;s9;s10;s11;/rC:5.7858,.3686,0;6.2909,-.4945,0;4.7858,.3685,0;5.791,-1.3665,0;4.2858,-.5035,0;4.7859,-1.3755,0;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;4.2885,-2.243,0;-.8653,-1.507,0;6.0345,.8024,0;6.7909,-.4922,0;4.5351,.8011,0;6.0435,-1.798,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;

Duplicates CHEMBL5196709

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196709.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196709.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196709.sdf

Formula	C₁₂H₇Br₂N₃
MW	353.02
InChIKey	XRYLOVUFSCWBPU-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	123.26307
PM7_Total_Energy_ev	-2569.57991
PM7_Electronic_Energy_ev	-15613.03726
PM7_Dipole_Debye	1.81566
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.356
PM7_LUMO_Energy_ev	-1.182
PM7_COSMO_Area_square_ang	268.5
PM7_COSMO_Volue_cubic_ang	287.93
PM7_Electron_Affinity_ev	1.182
PM7_Ionization_Energy_ev	9.356
PM7_Energy_Gap_ev	8.174
PM7_Global_Hardness_ev	4.087
PM7_Global_Softness_ev	0.24467824810374358
PM7_Chemical_Potential_ev	-5.269
PM7_Electronigativity_ev	5.269
PM7_Back_Donation_Energy_ev	-1.02175
PM7_Electrophilicity_ev	3.3964229263518475
OPENEYE_Name	6-bromo-2-(2-bromophenyl)-[1,2,4]triazolo[1,5-a]pyridine
SMILES	c1ccc(c(c1)c2nc3ccc(cn3n2)Br)Br
Canonical_SMILES	Brc1ccc2n(c1)nc(n2)c1ccccc1Br
InChI	1/C12H7Br2N3/c13-8-5-6-11-15-12(16-17(11)7-8)9-3-1-2-4-10(9)14/h1-7H
InChI_3D	1S/C12H7Br2N3/c13-8-5-6-11-15-12(16-17(11)7-8)9-3-1-2-4-10(9)14/h1-7H
AuxInfo	1/0/N:1,2,3,4,10,9,11,12,5,6,8,7,17,16,13,14,15/rA:24nCCCCCCCCCCCCNNNBrBrHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;s8;d9;;s10d11;s7d8;d7;s8s11s14;s6;s12;s1;s2;s3;s4;s9;s10;s11;/rC:5.7858,.3686,0;6.2909,-.4945,0;4.7858,.3685,0;5.791,-1.3665,0;4.2858,-.5035,0;4.7859,-1.3755,0;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;4.2885,-2.243,0;-.8653,-1.507,0;6.0345,.8024,0;6.7909,-.4922,0;4.5351,.8011,0;6.0435,-1.798,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;
Duplicates	CHEMBL5196709
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196709.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196709.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005196500-0005196749/CHEMBL5196709.sdf