CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194161 (2536740)

Formula C₁₂H₆BrClN₂O

MW 309.55

InChIKey HWJBRGQQXSPLRE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.53

logP 3.9045

PSA 46.01

MR 71.777

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.53378

PM7_Total_Energy_ev -2710.30201

PM7_Electronic_Energy_ev -15957.85007

PM7_Dipole_Debye 0.8478

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.096

PM7_LUMO_Energy_ev -2.337

PM7_COSMO_Area_square_ang 257.53

PM7_COSMO_Volue_cubic_ang 273.27

PM7_Electron_Affinity_ev 2.337

PM7_Ionization_Energy_ev 9.096

PM7_Energy_Gap_ev 6.759

PM7_Global_Hardness_ev 3.3795

PM7_Global_Softness_ev 0.2959017606154757

PM7_Chemical_Potential_ev -5.7165

PM7_Electronigativity_ev 5.7165

PM7_Back_Donation_Energy_ev -0.844875

PM7_Electrophilicity_ev 4.834793941411451

OPENEYE_Name 8-bromo-3-chloro-phenazin-1-ol

SMILES c1cc(cc2c1nc3cc(cc(c3n2)O)Cl)Br

Canonical_SMILES Brc1ccc2c(c1)nc1c(n2)cc(cc1O)Cl

InChI 1/C12H6BrClN2O/c13-6-1-2-8-9(3-6)16-12-10(15-8)4-7(14)5-11(12)17/h1-5,17H

InChI_3D 1S/C12H6BrClN2O/c13-6-1-2-8-9(3-6)16-12-10(15-8)4-7(14)5-11(12)17/h1-5,17H

AuxInfo 1/0/N:2,1,4,3,5,12,11,6,8,7,10,9,17,16,13,14,15/rA:23nCCCCCCCCCCCCNNOClBrHHHHHH/rB:d1;;;;s1;d3;s4s6;s7;s5d9;s3d5;s2d4;d6s7;d8s9;s10;s11;s12;s1;s2;s3;s4;s5;s15;/rC:4.3422,-.5013,0;5.2158,.0003,0;.8679,-.4978,0;4.3415,1.5149,0;0,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;.8679,1.5134,0;;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;.8679,2.5134,0;-.8653,-.5012,0;6.0817,1.5078,0;4.3417,-1.0013,0;5.6486,-.2501,0;.8677,-.9978,0;4.3406,2.0149,0;-.4337,1.2543,0;.4349,2.7634,0;

Duplicates CHEMBL5194161

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194161.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194161.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194161.sdf

Formula	C₁₂H₆BrClN₂O
MW	309.55
InChIKey	HWJBRGQQXSPLRE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.53
logP	3.9045
PSA	46.01
MR	71.777
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.53378
PM7_Total_Energy_ev	-2710.30201
PM7_Electronic_Energy_ev	-15957.85007
PM7_Dipole_Debye	0.8478
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.096
PM7_LUMO_Energy_ev	-2.337
PM7_COSMO_Area_square_ang	257.53
PM7_COSMO_Volue_cubic_ang	273.27
PM7_Electron_Affinity_ev	2.337
PM7_Ionization_Energy_ev	9.096
PM7_Energy_Gap_ev	6.759
PM7_Global_Hardness_ev	3.3795
PM7_Global_Softness_ev	0.2959017606154757
PM7_Chemical_Potential_ev	-5.7165
PM7_Electronigativity_ev	5.7165
PM7_Back_Donation_Energy_ev	-0.844875
PM7_Electrophilicity_ev	4.834793941411451
OPENEYE_Name	8-bromo-3-chloro-phenazin-1-ol
SMILES	c1cc(cc2c1nc3cc(cc(c3n2)O)Cl)Br
Canonical_SMILES	Brc1ccc2c(c1)nc1c(n2)cc(cc1O)Cl
InChI	1/C12H6BrClN2O/c13-6-1-2-8-9(3-6)16-12-10(15-8)4-7(14)5-11(12)17/h1-5,17H
InChI_3D	1S/C12H6BrClN2O/c13-6-1-2-8-9(3-6)16-12-10(15-8)4-7(14)5-11(12)17/h1-5,17H
AuxInfo	1/0/N:2,1,4,3,5,12,11,6,8,7,10,9,17,16,13,14,15/rA:23nCCCCCCCCCCCCNNOClBrHHHHHH/rB:d1;;;;s1;d3;s4s6;s7;s5d9;s3d5;s2d4;d6s7;d8s9;s10;s11;s12;s1;s2;s3;s4;s5;s15;/rC:4.3422,-.5013,0;5.2158,.0003,0;.8679,-.4978,0;4.3415,1.5149,0;0,1.0056,0;3.4738,-.0003,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;.8679,1.5134,0;;5.2154,1.0084,0;2.6038,-.4989,0;2.6012,1.5123,0;.8679,2.5134,0;-.8653,-.5012,0;6.0817,1.5078,0;4.3417,-1.0013,0;5.6486,-.2501,0;.8677,-.9978,0;4.3406,2.0149,0;-.4337,1.2543,0;.4349,2.7634,0;
Duplicates	CHEMBL5194161
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194161.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194161.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194000-0005194249/CHEMBL5194161.sdf