CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195658_t0 (2538391)

Formula C₁₂H₇BrClN₃O

MW 324.56

InChIKey QQISVBCXYHRRPX-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 4.44

logP 3.7371

PSA 42.46

MR 73.2777

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 109.86897

PM7_Total_Energy_ev -2907.72054

PM7_Electronic_Energy_ev -17522.10709

PM7_Dipole_Debye 3.26787

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.963

PM7_LUMO_Energy_ev -1.43

PM7_COSMO_Area_square_ang 276.2

PM7_COSMO_Volue_cubic_ang 294.64

PM7_Electron_Affinity_ev 1.43

PM7_Ionization_Energy_ev 8.963

PM7_Energy_Gap_ev 7.533

PM7_Global_Hardness_ev 3.7665

PM7_Global_Softness_ev 0.265498473383778

PM7_Chemical_Potential_ev -5.1965

PM7_Electronigativity_ev 5.1965

PM7_Back_Donation_Energy_ev -0.941625

PM7_Electrophilicity_ev 3.584708914111244

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

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

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

InChI 1/C12H7BrClN3O/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/C12H8BrClN3O/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:1,2,3,4,10,11,9,5,6,12,8,7,18,17,13,14,15,16/E:(1,2)(3,4)/CRV:17.5/rA:25nCCCCCCCCCCCCNNN+O-ClBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;d10;d9s10;s7d8;s8s11;d7s14;s15;s12;s6;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;-.8653,-1.507,0;7.2962,-.5034,0;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 CHEMBL5195658_t0;CHEMBL5195658_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195658_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195658_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195658_t0.sdf

Formula	C₁₂H₇BrClN₃O
MW	324.56
InChIKey	QQISVBCXYHRRPX-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	4.44
logP	3.7371
PSA	42.46
MR	73.2777
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	109.86897
PM7_Total_Energy_ev	-2907.72054
PM7_Electronic_Energy_ev	-17522.10709
PM7_Dipole_Debye	3.26787
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.963
PM7_LUMO_Energy_ev	-1.43
PM7_COSMO_Area_square_ang	276.2
PM7_COSMO_Volue_cubic_ang	294.64
PM7_Electron_Affinity_ev	1.43
PM7_Ionization_Energy_ev	8.963
PM7_Energy_Gap_ev	7.533
PM7_Global_Hardness_ev	3.7665
PM7_Global_Softness_ev	0.265498473383778
PM7_Chemical_Potential_ev	-5.1965
PM7_Electronigativity_ev	5.1965
PM7_Back_Donation_Energy_ev	-0.941625
PM7_Electrophilicity_ev	3.584708914111244
OPENEYE_Name	2-(4-bromophenyl)-7-chloro-3-oxido-[1,2,4]triazolo[1,5-a]pyridin-3-ium
SMILES	c1cc(ccc1c2nc3cc(ccn3[n+]2[O-])Cl)Br
Canonical_SMILES	Brc1ccc(cc1)c1nc2n(n1O)ccc(c2)Cl
InChI	1/C12H7BrClN3O/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/C12H8BrClN3O/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:1,2,3,4,10,11,9,5,6,12,8,7,18,17,13,14,15,16/E:(1,2)(3,4)/CRV:17.5/rA:25nCCCCCCCCCCCCNNN+O-ClBrHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;;s8;;d10;d9s10;s7d8;s8s11;d7s14;s15;s12;s6;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;-.8653,-1.507,0;7.2962,-.5034,0;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	CHEMBL5195658_t0;CHEMBL5195658_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195658_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195658_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195658_t0.sdf