CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185376 (2527160)

Formula C₁₂H₅Cl₃N₂O

MW 299.54

InChIKey PNDFSGPZAMBFHB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 18

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 3.97

logP 4.4488

PSA 46.01

MR 74.097

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.54791

PM7_Total_Energy_ev -3008.29748

PM7_Electronic_Energy_ev -17838.3697

PM7_Dipole_Debye 2.36107

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.206

PM7_LUMO_Energy_ev -2.536

PM7_COSMO_Area_square_ang 270.16

PM7_COSMO_Volue_cubic_ang 288.68

PM7_Electron_Affinity_ev 2.536

PM7_Ionization_Energy_ev 9.206

PM7_Energy_Gap_ev 6.67

PM7_Global_Hardness_ev 3.335

PM7_Global_Softness_ev 0.29985007496251875

PM7_Chemical_Potential_ev -5.871

PM7_Electronigativity_ev 5.871

PM7_Back_Donation_Energy_ev -0.83375

PM7_Electrophilicity_ev 5.167712293853073

OPENEYE_Name 3,6,8-trichlorophenazin-1-ol

SMILES c1c2c(c(cc1Cl)O)nc3cc(cc(c3n2)Cl)Cl

Canonical_SMILES Clc1cc(O)c2c(c1)nc1c(n2)cc(cc1Cl)Cl

InChI 1/C12H5Cl3N2O/c13-5-1-7(15)11-8(2-5)17-12-9(16-11)3-6(14)4-10(12)18/h1-4,18H

InChI_3D 1S/C12H5Cl3N2O/c13-5-1-7(15)11-8(2-5)17-12-9(16-11)3-6(14)4-10(12)18/h1-4,18H

AuxInfo 1/0/N:4,2,1,3,11,10,12,6,5,9,8,7,17,16,18,14,13,15/rA:23nCCCCCCCCCCCCNNOClClClHHHHH/rB:;;;d1;s2;s5;s6;s3d7;s1d3;d2s4;d4s8;d6s7;s5d8;s9;s10;s11;s12;s1;s2;s3;s4;s15;/rC:.8679,-.4978,0;4.3415,1.5149,0;0,1.0056,0;5.2158,.0003,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;3.4738,-.0003,0;.8679,1.5134,0;;5.2154,1.0084,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;.8679,2.5134,0;-.8653,-.5012,0;6.0817,1.5078,0;4.3412,-1.5013,0;.8677,-.9978,0;4.3406,2.0149,0;-.4337,1.2543,0;5.6486,-.2501,0;.4349,2.7634,0;

Duplicates CHEMBL5185376

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185376.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185376.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185376.sdf

Formula	C₁₂H₅Cl₃N₂O
MW	299.54
InChIKey	PNDFSGPZAMBFHB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	18
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	3.97
logP	4.4488
PSA	46.01
MR	74.097
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.54791
PM7_Total_Energy_ev	-3008.29748
PM7_Electronic_Energy_ev	-17838.3697
PM7_Dipole_Debye	2.36107
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.206
PM7_LUMO_Energy_ev	-2.536
PM7_COSMO_Area_square_ang	270.16
PM7_COSMO_Volue_cubic_ang	288.68
PM7_Electron_Affinity_ev	2.536
PM7_Ionization_Energy_ev	9.206
PM7_Energy_Gap_ev	6.67
PM7_Global_Hardness_ev	3.335
PM7_Global_Softness_ev	0.29985007496251875
PM7_Chemical_Potential_ev	-5.871
PM7_Electronigativity_ev	5.871
PM7_Back_Donation_Energy_ev	-0.83375
PM7_Electrophilicity_ev	5.167712293853073
OPENEYE_Name	3,6,8-trichlorophenazin-1-ol
SMILES	c1c2c(c(cc1Cl)O)nc3cc(cc(c3n2)Cl)Cl
Canonical_SMILES	Clc1cc(O)c2c(c1)nc1c(n2)cc(cc1Cl)Cl
InChI	1/C12H5Cl3N2O/c13-5-1-7(15)11-8(2-5)17-12-9(16-11)3-6(14)4-10(12)18/h1-4,18H
InChI_3D	1S/C12H5Cl3N2O/c13-5-1-7(15)11-8(2-5)17-12-9(16-11)3-6(14)4-10(12)18/h1-4,18H
AuxInfo	1/0/N:4,2,1,3,11,10,12,6,5,9,8,7,17,16,18,14,13,15/rA:23nCCCCCCCCCCCCNNOClClClHHHHH/rB:;;;d1;s2;s5;s6;s3d7;s1d3;d2s4;d4s8;d6s7;s5d8;s9;s10;s11;s12;s1;s2;s3;s4;s15;/rC:.8679,-.4978,0;4.3415,1.5149,0;0,1.0056,0;5.2158,.0003,0;1.7371,0,0;3.4735,1.0078,0;1.7358,1.0056,0;3.4738,-.0003,0;.8679,1.5134,0;;5.2154,1.0084,0;4.3422,-.5013,0;2.6012,1.5123,0;2.6038,-.4989,0;.8679,2.5134,0;-.8653,-.5012,0;6.0817,1.5078,0;4.3412,-1.5013,0;.8677,-.9978,0;4.3406,2.0149,0;-.4337,1.2543,0;5.6486,-.2501,0;.4349,2.7634,0;
Duplicates	CHEMBL5185376
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185376.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185376.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185250-0005185499/CHEMBL5185376.sdf