CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192586 (2534988)

Formula C₁₂H₃Br₂Cl₃N₂O

MW 457.34

InChIKey DIDVCEPGWUPVAT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 20

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 1

XLogP3 0

XLogP 5.56

logP 5.9738

PSA 46.01

MR 89.497

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 50.95423

PM7_Total_Energy_ev -3425.71634

PM7_Electronic_Energy_ev -21369.7441

PM7_Dipole_Debye 2.1807

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.185

PM7_LUMO_Energy_ev -2.749

PM7_COSMO_Area_square_ang 306.37

PM7_COSMO_Volue_cubic_ang 344.34

PM7_Electron_Affinity_ev 2.749

PM7_Ionization_Energy_ev 9.185

PM7_Energy_Gap_ev 6.436

PM7_Global_Hardness_ev 3.218

PM7_Global_Softness_ev 0.3107520198881293

PM7_Chemical_Potential_ev -5.967

PM7_Electronigativity_ev 5.967

PM7_Back_Donation_Energy_ev -0.8045

PM7_Electrophilicity_ev 5.532176662523306

OPENEYE_Name 2,4-dibromo-3,6,8-trichloro-phenazin-1-ol

SMILES c1c2c(c(cc1Cl)Cl)nc3c(n2)c(c(c(c3Br)Cl)Br)O

Canonical_SMILES Clc1cc(Cl)c2c(c1)nc1c(n2)c(Br)c(c(c1O)Br)Cl

InChI 1/C12H3Br2Cl3N2O/c13-6-8(17)7(14)12(20)11-10(6)19-9-4(16)1-3(15)2-5(9)18-11/h1-2,20H

InChI_3D 1S/C12H3Br2Cl3N2O/c13-6-8(17)7(14)12(20)11-10(6)19-9-4(16)1-3(15)2-5(9)18-11/h1-2,20H

AuxInfo 1/0/N:2,1,8,9,3,11,12,10,5,6,4,7,19,20,16,17,18,13,14,15/rA:23nCCCCCCCCCCCCNNOClClClBrBrHHH/rB:;d1;;s3;s4;s4;s1d2;s2d5;;s6d10;d7s10;s3d4;s5d6;s7;s8;s9;s10;s11;s12;s1;s2;s15;/rC:.8679,1.5134,0;;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;4.3415,1.5149,0;0,1.0056,0;.8679,-.4978,0;5.2158,.0003,0;4.3422,-.5013,0;5.2154,1.0084,0;2.6012,1.5123,0;2.6038,-.4989,0;4.3398,2.5149,0;-.8675,1.5031,0;.8676,-1.4978,0;6.0813,-.5006,0;4.3412,-1.5013,0;6.0817,1.5078,0;.8679,2.0134,0;-.4327,-.2506,0;3.9063,2.7641,0;

Duplicates CHEMBL5192586

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192586.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192586.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192586.sdf

Formula	C₁₂H₃Br₂Cl₃N₂O
MW	457.34
InChIKey	DIDVCEPGWUPVAT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	20
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	1
XLogP3	0
XLogP	5.56
logP	5.9738
PSA	46.01
MR	89.497
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	50.95423
PM7_Total_Energy_ev	-3425.71634
PM7_Electronic_Energy_ev	-21369.7441
PM7_Dipole_Debye	2.1807
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.185
PM7_LUMO_Energy_ev	-2.749
PM7_COSMO_Area_square_ang	306.37
PM7_COSMO_Volue_cubic_ang	344.34
PM7_Electron_Affinity_ev	2.749
PM7_Ionization_Energy_ev	9.185
PM7_Energy_Gap_ev	6.436
PM7_Global_Hardness_ev	3.218
PM7_Global_Softness_ev	0.3107520198881293
PM7_Chemical_Potential_ev	-5.967
PM7_Electronigativity_ev	5.967
PM7_Back_Donation_Energy_ev	-0.8045
PM7_Electrophilicity_ev	5.532176662523306
OPENEYE_Name	2,4-dibromo-3,6,8-trichloro-phenazin-1-ol
SMILES	c1c2c(c(cc1Cl)Cl)nc3c(n2)c(c(c(c3Br)Cl)Br)O
Canonical_SMILES	Clc1cc(Cl)c2c(c1)nc1c(n2)c(Br)c(c(c1O)Br)Cl
InChI	1/C12H3Br2Cl3N2O/c13-6-8(17)7(14)12(20)11-10(6)19-9-4(16)1-3(15)2-5(9)18-11/h1-2,20H
InChI_3D	1S/C12H3Br2Cl3N2O/c13-6-8(17)7(14)12(20)11-10(6)19-9-4(16)1-3(15)2-5(9)18-11/h1-2,20H
AuxInfo	1/0/N:2,1,8,9,3,11,12,10,5,6,4,7,19,20,16,17,18,13,14,15/rA:23nCCCCCCCCCCCCNNOClClClBrBrHHH/rB:;d1;;s3;s4;s4;s1d2;s2d5;;s6d10;d7s10;s3d4;s5d6;s7;s8;s9;s10;s11;s12;s1;s2;s15;/rC:.8679,1.5134,0;;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;3.4738,-.0003,0;4.3415,1.5149,0;0,1.0056,0;.8679,-.4978,0;5.2158,.0003,0;4.3422,-.5013,0;5.2154,1.0084,0;2.6012,1.5123,0;2.6038,-.4989,0;4.3398,2.5149,0;-.8675,1.5031,0;.8676,-1.4978,0;6.0813,-.5006,0;4.3412,-1.5013,0;6.0817,1.5078,0;.8679,2.0134,0;-.4327,-.2506,0;3.9063,2.7641,0;
Duplicates	CHEMBL5192586
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192586.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192586.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192586.sdf