CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189563 (2531653)

Formula C₁₂H₆ClIN₂O

MW 356.55

InChIKey DEDZNOWQKOBPPQ-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 3.84

logP 3.7466

PSA 46.01

MR 76.794

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 65.5301

PM7_Total_Energy_ev -2711.22059

PM7_Electronic_Energy_ev -15904.68047

PM7_Dipole_Debye 0.91873

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.882

PM7_LUMO_Energy_ev -2.326

PM7_COSMO_Area_square_ang 264.85

PM7_COSMO_Volue_cubic_ang 283.58

PM7_Electron_Affinity_ev 2.326

PM7_Ionization_Energy_ev 8.882

PM7_Energy_Gap_ev 6.556

PM7_Global_Hardness_ev 3.278

PM7_Global_Softness_ev 0.3050640634533252

PM7_Chemical_Potential_ev -5.604

PM7_Electronigativity_ev 5.604

PM7_Back_Donation_Energy_ev -0.8195

PM7_Electrophilicity_ev 4.790240390482001

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

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

Canonical_SMILES Ic1ccc2c(c1)nc1c(n2)cc(cc1O)Cl

InChI 1/C12H6ClIN2O/c13-6-3-10-12(11(17)4-6)16-9-5-7(14)1-2-8(9)15-10/h1-5,17H

InChI_3D 1S/C12H6ClIN2O/c13-6-3-10-12(11(17)4-6)16-9-5-7(14)1-2-8(9)15-10/h1-5,17H

AuxInfo 1/0/N:2,1,3,5,4,11,12,6,8,7,10,9,16,17,13,14,15/rA:23nCCCCCCCCCCCCNNOClIHHHHHH/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 CHEMBL5189563

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189563.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189563.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189563.sdf

Formula	C₁₂H₆ClIN₂O
MW	356.55
InChIKey	DEDZNOWQKOBPPQ-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	3.84
logP	3.7466
PSA	46.01
MR	76.794
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	65.5301
PM7_Total_Energy_ev	-2711.22059
PM7_Electronic_Energy_ev	-15904.68047
PM7_Dipole_Debye	0.91873
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.882
PM7_LUMO_Energy_ev	-2.326
PM7_COSMO_Area_square_ang	264.85
PM7_COSMO_Volue_cubic_ang	283.58
PM7_Electron_Affinity_ev	2.326
PM7_Ionization_Energy_ev	8.882
PM7_Energy_Gap_ev	6.556
PM7_Global_Hardness_ev	3.278
PM7_Global_Softness_ev	0.3050640634533252
PM7_Chemical_Potential_ev	-5.604
PM7_Electronigativity_ev	5.604
PM7_Back_Donation_Energy_ev	-0.8195
PM7_Electrophilicity_ev	4.790240390482001
OPENEYE_Name	3-chloro-8-iodo-phenazin-1-ol
SMILES	c1cc(cc2c1nc3cc(cc(c3n2)O)Cl)I
Canonical_SMILES	Ic1ccc2c(c1)nc1c(n2)cc(cc1O)Cl
InChI	1/C12H6ClIN2O/c13-6-3-10-12(11(17)4-6)16-9-5-7(14)1-2-8(9)15-10/h1-5,17H
InChI_3D	1S/C12H6ClIN2O/c13-6-3-10-12(11(17)4-6)16-9-5-7(14)1-2-8(9)15-10/h1-5,17H
AuxInfo	1/0/N:2,1,3,5,4,11,12,6,8,7,10,9,16,17,13,14,15/rA:23nCCCCCCCCCCCCNNOClIHHHHHH/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	CHEMBL5189563
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189563.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189563.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189500-0005189749/CHEMBL5189563.sdf