CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195506 (2538231)

Formula C₁₃H₈BrClN₂O

MW 323.58

InChIKey OEKXNYYENDXWOY-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 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 3.83

logP 4.2129

PSA 46.01

MR 76.743

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 43.30018

PM7_Total_Energy_ev -2860.4197

PM7_Electronic_Energy_ev -17811.1905

PM7_Dipole_Debye 1.33045

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.987

PM7_LUMO_Energy_ev -2.244

PM7_COSMO_Area_square_ang 271.81

PM7_COSMO_Volue_cubic_ang 294.52

PM7_Electron_Affinity_ev 2.244

PM7_Ionization_Energy_ev 8.987

PM7_Energy_Gap_ev 6.743

PM7_Global_Hardness_ev 3.3715

PM7_Global_Softness_ev 0.29660388551090017

PM7_Chemical_Potential_ev -5.6155

PM7_Electronigativity_ev 5.6155

PM7_Back_Donation_Energy_ev -0.842875

PM7_Electrophilicity_ev 4.676529771615008

OPENEYE_Name 7-bromo-3-chloro-6-methyl-phenazin-1-ol

SMILES c1cc(c(c2c1nc3c(n2)cc(cc3O)Cl)C)Br

Canonical_SMILES Clc1cc(O)c2c(c1)nc1c(n2)ccc(c1C)Br

InChI 1/C13H8BrClN2O/c1-6-8(14)2-3-9-12(6)17-10-4-7(15)5-11(18)13(10)16-9/h2-5,18H,1H3

InChI_3D 1S/C13H8BrClN2O/c1-6-8(14)2-3-9-12(6)17-10-4-7(15)5-11(18)13(10)16-9/h2-5,18H,1H3

AuxInfo 1/0/N:13,2,1,3,4,5,11,12,6,7,10,8,9,18,17,14,15,16/rA:26nCCCCCCCCCCCCCNNOClBrHHHHHHHH/rB:d1;;;;s1;d3;s5s6;s7;s4d9;s3d4;s2d5;s5;d6s9;s7d8;s10;s11;s12;s1;s2;s3;s4;s13;s13;s13;s16;/rC:4.3422,-.5013,0;5.2158,.0003,0;.8679,1.5134,0;;4.3415,1.5149,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;.8679,-.4978,0;0,1.0056,0;5.2154,1.0084,0;4.3398,2.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;.8676,-1.4978,0;-.8675,1.5031,0;6.0817,1.5078,0;4.3417,-1.0013,0;5.6486,-.2501,0;.8679,2.0134,0;-.4327,-.2506,0;3.8398,2.514,0;4.3389,3.0149,0;4.8398,2.5158,0;1.3005,-1.7479,0;

Duplicates CHEMBL5195506

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195506.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195506.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195506.sdf

Formula	C₁₃H₈BrClN₂O
MW	323.58
InChIKey	OEKXNYYENDXWOY-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	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	3.83
logP	4.2129
PSA	46.01
MR	76.743
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	43.30018
PM7_Total_Energy_ev	-2860.4197
PM7_Electronic_Energy_ev	-17811.1905
PM7_Dipole_Debye	1.33045
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.987
PM7_LUMO_Energy_ev	-2.244
PM7_COSMO_Area_square_ang	271.81
PM7_COSMO_Volue_cubic_ang	294.52
PM7_Electron_Affinity_ev	2.244
PM7_Ionization_Energy_ev	8.987
PM7_Energy_Gap_ev	6.743
PM7_Global_Hardness_ev	3.3715
PM7_Global_Softness_ev	0.29660388551090017
PM7_Chemical_Potential_ev	-5.6155
PM7_Electronigativity_ev	5.6155
PM7_Back_Donation_Energy_ev	-0.842875
PM7_Electrophilicity_ev	4.676529771615008
OPENEYE_Name	7-bromo-3-chloro-6-methyl-phenazin-1-ol
SMILES	c1cc(c(c2c1nc3c(n2)cc(cc3O)Cl)C)Br
Canonical_SMILES	Clc1cc(O)c2c(c1)nc1c(n2)ccc(c1C)Br
InChI	1/C13H8BrClN2O/c1-6-8(14)2-3-9-12(6)17-10-4-7(15)5-11(18)13(10)16-9/h2-5,18H,1H3
InChI_3D	1S/C13H8BrClN2O/c1-6-8(14)2-3-9-12(6)17-10-4-7(15)5-11(18)13(10)16-9/h2-5,18H,1H3
AuxInfo	1/0/N:13,2,1,3,4,5,11,12,6,7,10,8,9,18,17,14,15,16/rA:26nCCCCCCCCCCCCCNNOClBrHHHHHHHH/rB:d1;;;;s1;d3;s5s6;s7;s4d9;s3d4;s2d5;s5;d6s9;s7d8;s10;s11;s12;s1;s2;s3;s4;s13;s13;s13;s16;/rC:4.3422,-.5013,0;5.2158,.0003,0;.8679,1.5134,0;;4.3415,1.5149,0;3.4738,-.0003,0;1.7358,1.0056,0;3.4735,1.0078,0;1.7371,0,0;.8679,-.4978,0;0,1.0056,0;5.2154,1.0084,0;4.3398,2.5149,0;2.6038,-.4989,0;2.6012,1.5123,0;.8676,-1.4978,0;-.8675,1.5031,0;6.0817,1.5078,0;4.3417,-1.0013,0;5.6486,-.2501,0;.8679,2.0134,0;-.4327,-.2506,0;3.8398,2.514,0;4.3389,3.0149,0;4.8398,2.5158,0;1.3005,-1.7479,0;
Duplicates	CHEMBL5195506
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195506.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195506.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195506.sdf