CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195426_t0 (2538147)

Formula C₁₂H₇Br₂N₃O

MW 369.01

InChIKey NITPQHYXQREJIT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 18

Number_Rings 3

Number_Bonds 28

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.62

logP 3.8462

PSA 42.46

MR 75.9677

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 122.81454

PM7_Total_Energy_ev -2863.11803

PM7_Electronic_Energy_ev -17404.17147

PM7_Dipole_Debye 3.60132

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.919

PM7_LUMO_Energy_ev -1.385

PM7_COSMO_Area_square_ang 280.9

PM7_COSMO_Volue_cubic_ang 300.87

PM7_Electron_Affinity_ev 1.385

PM7_Ionization_Energy_ev 8.919

PM7_Energy_Gap_ev 7.534

PM7_Global_Hardness_ev 3.767

PM7_Global_Softness_ev 0.2654632333421821

PM7_Chemical_Potential_ev -5.152

PM7_Electronigativity_ev 5.152

PM7_Back_Donation_Energy_ev -0.94175

PM7_Electrophilicity_ev 3.5231091053889037

OPENEYE_Name 7-bromo-2-(4-bromophenyl)-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium

SMILES c1cc(ccc1c2nc3cc(ccn3[n+]2[O-])Br)Br

Canonical_SMILES Brc1ccc(cc1)c1nc2n(n1O)ccc(c2)Br

InChI 1/C12H7Br2N3O/c13-9-3-1-8(2-4-9)12-15-11-7-10(14)5-6-16(11)17(12)18/h1-7H

InChI_3D 1S/C12H8Br2N3O/c13-9-3-1-8(2-4-9)12-15-11-7-10(14)5-6-16(11)17(12)18/h1-7,18H

AuxInfo 1/0/N:1,2,3,4,10,11,9,5,6,12,8,7,17,18,13,14,15,16/E:(1,2)(3,4)/CRV:17.5/rA:25nCCCCCCCCCCCCNNN+O-BrBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;d10;d9s10;s7d8;s8s11;d7s14;s15;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;1.736,0,0;2.6938,.311,0;3.0028,1.262,0;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 CHEMBL5195426_t0;CHEMBL5195426_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195426_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195426_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195426_t0.sdf

Formula	C₁₂H₇Br₂N₃O
MW	369.01
InChIKey	NITPQHYXQREJIT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	18
Number_Rings	3
Number_Bonds	28
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.62
logP	3.8462
PSA	42.46
MR	75.9677
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	122.81454
PM7_Total_Energy_ev	-2863.11803
PM7_Electronic_Energy_ev	-17404.17147
PM7_Dipole_Debye	3.60132
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.919
PM7_LUMO_Energy_ev	-1.385
PM7_COSMO_Area_square_ang	280.9
PM7_COSMO_Volue_cubic_ang	300.87
PM7_Electron_Affinity_ev	1.385
PM7_Ionization_Energy_ev	8.919
PM7_Energy_Gap_ev	7.534
PM7_Global_Hardness_ev	3.767
PM7_Global_Softness_ev	0.2654632333421821
PM7_Chemical_Potential_ev	-5.152
PM7_Electronigativity_ev	5.152
PM7_Back_Donation_Energy_ev	-0.94175
PM7_Electrophilicity_ev	3.5231091053889037
OPENEYE_Name	7-bromo-2-(4-bromophenyl)-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium
SMILES	c1cc(ccc1c2nc3cc(ccn3[n+]2[O-])Br)Br
Canonical_SMILES	Brc1ccc(cc1)c1nc2n(n1O)ccc(c2)Br
InChI	1/C12H7Br2N3O/c13-9-3-1-8(2-4-9)12-15-11-7-10(14)5-6-16(11)17(12)18/h1-7H
InChI_3D	1S/C12H8Br2N3O/c13-9-3-1-8(2-4-9)12-15-11-7-10(14)5-6-16(11)17(12)18/h1-7,18H
AuxInfo	1/0/N:1,2,3,4,10,11,9,5,6,12,8,7,17,18,13,14,15,16/E:(1,2)(3,4)/CRV:17.5/rA:25nCCCCCCCCCCCCNNN+O-BrBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;d10;d9s10;s7d8;s8s11;d7s14;s15;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;1.736,0,0;2.6938,.311,0;3.0028,1.262,0;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	CHEMBL5195426_t0;CHEMBL5195426_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195426_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195426_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195250-0005195499/CHEMBL5195426_t0.sdf