CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108721 (9341)

Formula C₂₄H₁₃Br₃O₃S

MW 621.14

InChIKey BOOMNQMMZXXWGF-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 31

Number_Rings 5

Number_Bonds 48

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 2

XLogP3 0

XLogP 8.43

logP 8.6256

PSA 74.77

MR 138.444

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.54073

PM7_Total_Energy_ev -4851.8926

PM7_Electronic_Energy_ev -40420.98291

PM7_Dipole_Debye 2.20131

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.343

PM7_LUMO_Energy_ev -1.611

PM7_COSMO_Area_square_ang 431.87

PM7_COSMO_Volue_cubic_ang 518.58

PM7_Electron_Affinity_ev 1.611

PM7_Ionization_Energy_ev 8.343

PM7_Energy_Gap_ev 6.732

PM7_Global_Hardness_ev 3.366

PM7_Global_Softness_ev 0.29708853238265004

PM7_Chemical_Potential_ev -4.977

PM7_Electronigativity_ev 4.977

PM7_Back_Donation_Energy_ev -0.8415

PM7_Electrophilicity_ev 3.679520053475936

OPENEYE_Name 2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b]benzothiophen-11-yl)phenoxy]acetic acid

SMILES c1ccc2c(c1)c(c3c4ccccc4sc3c2Br)c5cc(c(c(c5)Br)OCC(=O)O)Br

Canonical_SMILES OC(=O)COc1c(Br)cc(cc1Br)c1c2ccccc2c(c2c1c1ccccc1s2)Br

InChI 1/C24H13Br3O3S/c25-16-9-12(10-17(26)23(16)30-11-19(28)29)20-13-5-1-2-6-14(13)22(27)24-21(20)15-7-3-4-8-18(15)31-24/h1-10H,11H2,(H,28,29)/f/h28H

InChI_3D 1S/C24H13Br3O3S/c25-16-9-12(10-17(26)23(16)30-11-19(28)29)20-13-5-1-2-6-14(13)22(27)24-21(20)15-7-3-4-8-18(15)31-24/h1-10H,11H2,(H,28,29)

AuxInfo 1/1/N:1,2,3,4,5,7,6,8,9,10,24,15,11,13,12,20,21,18,23,16,14,22,17,19,29,30,31,25,26,27,28/E:(9,10)(16,17)(25,26)(28,29)/F:1,2,3,4,5,7,6,8,9,10,24,15,11,13,12,20,21,18,23,16,14,22,17,19,29,30,31,26,25,27,28/E:(9,10)(16,17)(25,26)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCOOOSBrBrBrHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;;;d5;d6;d7s11;s12;d9s10;s11d14s15;;d8s12;s14;s9d17;d10s17;s13d19;;s23;d23;s23;s17s24;s18s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s26;/rC:.0042,-1.0111,0;;6.9528,-1.0022,0;6.9498,.007,0;.8754,-1.5086,0;6.0818,-1.5041,0;.8719,.5038,0;6.0808,.5048,0;1.7477,-3.7565,0;3.4828,-3.757,0;1.7418,-1.0055,0;5.2135,-1.0018,0;1.7424,.0018,0;3.4762,-1.004,0;2.6124,-3.2542,0;2.6102,-1.5042,0;2.615,-5.2594,0;5.2154,.0036,0;3.4792,.0014,0;1.7446,-4.7566,0;3.4885,-4.7621,0;2.6115,.5047,0;4.3407,-7.2648,0;3.4763,-6.7621,0;4.3376,-8.2648,0;5.2083,-6.7675,0;2.6118,-6.2593,0;4.3407,.5126,0;.8777,-5.2551,0;4.3545,-5.2623,0;2.612,1.5047,0;-.4277,-1.263,0;-.4336,.249,0;7.3861,-1.2517,0;7.382,.2584,0;.8772,-2.0086,0;6.0814,-2.0041,0;.8717,1.0038,0;6.0796,1.0048,0;1.3147,-3.5065,0;3.9151,-3.5058,0;3.2249,-7.1943,0;3.7277,-6.3299,0;5.6405,-7.0189,0;

Duplicates CHEMBL108721

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108721.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108721.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108721.sdf

Formula	C₂₄H₁₃Br₃O₃S
MW	621.14
InChIKey	BOOMNQMMZXXWGF-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	31
Number_Rings	5
Number_Bonds	48
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	2
XLogP3	0
XLogP	8.43
logP	8.6256
PSA	74.77
MR	138.444
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.54073
PM7_Total_Energy_ev	-4851.8926
PM7_Electronic_Energy_ev	-40420.98291
PM7_Dipole_Debye	2.20131
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.343
PM7_LUMO_Energy_ev	-1.611
PM7_COSMO_Area_square_ang	431.87
PM7_COSMO_Volue_cubic_ang	518.58
PM7_Electron_Affinity_ev	1.611
PM7_Ionization_Energy_ev	8.343
PM7_Energy_Gap_ev	6.732
PM7_Global_Hardness_ev	3.366
PM7_Global_Softness_ev	0.29708853238265004
PM7_Chemical_Potential_ev	-4.977
PM7_Electronigativity_ev	4.977
PM7_Back_Donation_Energy_ev	-0.8415
PM7_Electrophilicity_ev	3.679520053475936
OPENEYE_Name	2-[2,6-dibromo-4-(6-bromonaphtho[3,2-b]benzothiophen-11-yl)phenoxy]acetic acid
SMILES	c1ccc2c(c1)c(c3c4ccccc4sc3c2Br)c5cc(c(c(c5)Br)OCC(=O)O)Br
Canonical_SMILES	OC(=O)COc1c(Br)cc(cc1Br)c1c2ccccc2c(c2c1c1ccccc1s2)Br
InChI	1/C24H13Br3O3S/c25-16-9-12(10-17(26)23(16)30-11-19(28)29)20-13-5-1-2-6-14(13)22(27)24-21(20)15-7-3-4-8-18(15)31-24/h1-10H,11H2,(H,28,29)/f/h28H
InChI_3D	1S/C24H13Br3O3S/c25-16-9-12(10-17(26)23(16)30-11-19(28)29)20-13-5-1-2-6-14(13)22(27)24-21(20)15-7-3-4-8-18(15)31-24/h1-10H,11H2,(H,28,29)
AuxInfo	1/1/N:1,2,3,4,5,7,6,8,9,10,24,15,11,13,12,20,21,18,23,16,14,22,17,19,29,30,31,25,26,27,28/E:(9,10)(16,17)(25,26)(28,29)/F:1,2,3,4,5,7,6,8,9,10,24,15,11,13,12,20,21,18,23,16,14,22,17,19,29,30,31,26,25,27,28/E:(9,10)(16,17)(25,26)/rA:44nCCCCCCCCCCCCCCCCCCCCCCCCOOOSBrBrBrHHHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;;;d5;d6;d7s11;s12;d9s10;s11d14s15;;d8s12;s14;s9d17;d10s17;s13d19;;s23;d23;s23;s17s24;s18s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s24;s24;s26;/rC:.0042,-1.0111,0;;6.9528,-1.0022,0;6.9498,.007,0;.8754,-1.5086,0;6.0818,-1.5041,0;.8719,.5038,0;6.0808,.5048,0;1.7477,-3.7565,0;3.4828,-3.757,0;1.7418,-1.0055,0;5.2135,-1.0018,0;1.7424,.0018,0;3.4762,-1.004,0;2.6124,-3.2542,0;2.6102,-1.5042,0;2.615,-5.2594,0;5.2154,.0036,0;3.4792,.0014,0;1.7446,-4.7566,0;3.4885,-4.7621,0;2.6115,.5047,0;4.3407,-7.2648,0;3.4763,-6.7621,0;4.3376,-8.2648,0;5.2083,-6.7675,0;2.6118,-6.2593,0;4.3407,.5126,0;.8777,-5.2551,0;4.3545,-5.2623,0;2.612,1.5047,0;-.4277,-1.263,0;-.4336,.249,0;7.3861,-1.2517,0;7.382,.2584,0;.8772,-2.0086,0;6.0814,-2.0041,0;.8717,1.0038,0;6.0796,1.0048,0;1.3147,-3.5065,0;3.9151,-3.5058,0;3.2249,-7.1943,0;3.7277,-6.3299,0;5.6405,-7.0189,0;
Duplicates	CHEMBL108721
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108721.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108721.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108721.sdf