CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189377 (2531440)

Formula C₁₂H₈BrN₃

MW 274.12

InChIKey BCGHTABUSCLETP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 16

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 3.54

logP 3.1588

PSA 30.19

MR 66.123

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 116.80881

PM7_Total_Energy_ev -2360.77982

PM7_Electronic_Energy_ev -13981.2351

PM7_Dipole_Debye 1.28217

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.324

PM7_LUMO_Energy_ev -1.165

PM7_COSMO_Area_square_ang 248.2

PM7_COSMO_Volue_cubic_ang 258.4

PM7_Electron_Affinity_ev 1.165

PM7_Ionization_Energy_ev 9.324

PM7_Energy_Gap_ev 8.159

PM7_Global_Hardness_ev 4.0795

PM7_Global_Softness_ev 0.24512807942149772

PM7_Chemical_Potential_ev -5.2445

PM7_Electronigativity_ev 5.2445

PM7_Back_Donation_Energy_ev -1.019875

PM7_Electrophilicity_ev 3.3710969787964213

OPENEYE_Name 6-bromo-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine

SMILES c1ccc(cc1)c2nc3ccc(cn3n2)Br

Canonical_SMILES Brc1ccc2n(c1)nc(n2)c1ccccc1

InChI 1/C12H8BrN3/c13-10-6-7-11-14-12(15-16(11)8-10)9-4-2-1-3-5-9/h1-8H

InChI_3D 1S/C12H8BrN3/c13-10-6-7-11-14-12(15-16(11)8-10)9-4-2-1-3-5-9/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,10,9,11,6,12,8,7,16,13,14,15/E:(2,3)(4,5)/rA:24nCCCCCCCCCCCCNNNBrHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;d9;;s10d11;s7d8;d7;s8s11s14;s12;s1;s2;s3;s4;s5;s9;s10;s11;/rC:6.2962,-.5034,0;5.7987,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;4.2858,-.5035,0;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;-.8653,-1.507,0;6.7962,-.5034,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;

Duplicates CHEMBL5189377

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189377.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189377.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189377.sdf

Formula	C₁₂H₈BrN₃
MW	274.12
InChIKey	BCGHTABUSCLETP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	16
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	3.54
logP	3.1588
PSA	30.19
MR	66.123
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	116.80881
PM7_Total_Energy_ev	-2360.77982
PM7_Electronic_Energy_ev	-13981.2351
PM7_Dipole_Debye	1.28217
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.324
PM7_LUMO_Energy_ev	-1.165
PM7_COSMO_Area_square_ang	248.2
PM7_COSMO_Volue_cubic_ang	258.4
PM7_Electron_Affinity_ev	1.165
PM7_Ionization_Energy_ev	9.324
PM7_Energy_Gap_ev	8.159
PM7_Global_Hardness_ev	4.0795
PM7_Global_Softness_ev	0.24512807942149772
PM7_Chemical_Potential_ev	-5.2445
PM7_Electronigativity_ev	5.2445
PM7_Back_Donation_Energy_ev	-1.019875
PM7_Electrophilicity_ev	3.3710969787964213
OPENEYE_Name	6-bromo-2-phenyl-[1,2,4]triazolo[1,5-a]pyridine
SMILES	c1ccc(cc1)c2nc3ccc(cn3n2)Br
Canonical_SMILES	Brc1ccc2n(c1)nc(n2)c1ccccc1
InChI	1/C12H8BrN3/c13-10-6-7-11-14-12(15-16(11)8-10)9-4-2-1-3-5-9/h1-8H
InChI_3D	1S/C12H8BrN3/c13-10-6-7-11-14-12(15-16(11)8-10)9-4-2-1-3-5-9/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,10,9,11,6,12,8,7,16,13,14,15/E:(2,3)(4,5)/rA:24nCCCCCCCCCCCCNNNBrHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;s8;d9;;s10d11;s7d8;d7;s8s11s14;s12;s1;s2;s3;s4;s5;s9;s10;s11;/rC:6.2962,-.5034,0;5.7987,-1.371,0;5.7986,.364,0;4.7936,-1.371,0;4.7934,.364,0;4.2858,-.5035,0;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;-.8653,-1.507,0;6.7962,-.5034,0;6.0494,-1.8036,0;6.0493,.7967,0;4.5449,-1.8048,0;4.5447,.7977,0;.868,1.0079,0;-.4337,.2487,0;.8677,-2.0037,0;
Duplicates	CHEMBL5189377
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189377.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189377.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189377.sdf