CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109290 (9975)

Formula C₂₂H₁₁Br₃OS

MW 563.1

InChIKey COZBGFUHIPXOOR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 27

Number_Rings 5

Number_Bonds 42

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 2

XLogP3 0

XLogP 8.63

logP 8.8678

PSA 48.47

MR 127.396

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 75.7052

PM7_Total_Energy_ev -3988.84841

PM7_Electronic_Energy_ev -32015.55181

PM7_Dipole_Debye 1.53355

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.254

PM7_LUMO_Energy_ev -1.515

PM7_COSMO_Area_square_ang 386.8

PM7_COSMO_Volue_cubic_ang 462.28

PM7_Electron_Affinity_ev 1.515

PM7_Ionization_Energy_ev 8.254

PM7_Energy_Gap_ev 6.739

PM7_Global_Hardness_ev 3.3695

PM7_Global_Softness_ev 0.2967799376762131

PM7_Chemical_Potential_ev -4.8845

PM7_Electronigativity_ev 4.8845

PM7_Back_Donation_Energy_ev -0.842375

PM7_Electrophilicity_ev 3.540338366226443

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

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

Canonical_SMILES Brc1cc(cc(c1O)Br)c1c2ccccc2c(c2c1c1ccccc1s2)Br

InChI 1/C22H11Br3OS/c23-15-9-11(10-16(24)21(15)26)18-12-5-1-2-6-13(12)20(25)22-19(18)14-7-3-4-8-17(14)27-22/h1-10,26H

InChI_3D 1S/C22H11Br3OS/c23-15-9-11(10-16(24)21(15)26)18-12-5-1-2-6-13(12)20(25)22-19(18)14-7-3-4-8-17(14)27-22/h1-10,26H

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,10,15,11,13,12,20,21,18,16,14,22,17,19,25,26,27,23,24/E:(9,10)(15,16)(23,24)/rA:38nCCCCCCCCCCCCCCCCCCCCCCOSBrBrBrHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;;;d5;d6;d7s11;s12;d9s10;s11d14s15;;d8s12;s14;s9d17;d10s17;s13d19;s17;s18s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;/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;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;3.0441,-6.5107,0;

Duplicates CHEMBL109290

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109290.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109290.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109290.sdf

Formula	C₂₂H₁₁Br₃OS
MW	563.1
InChIKey	COZBGFUHIPXOOR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	27
Number_Rings	5
Number_Bonds	42
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	2
XLogP3	0
XLogP	8.63
logP	8.8678
PSA	48.47
MR	127.396
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	75.7052
PM7_Total_Energy_ev	-3988.84841
PM7_Electronic_Energy_ev	-32015.55181
PM7_Dipole_Debye	1.53355
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.254
PM7_LUMO_Energy_ev	-1.515
PM7_COSMO_Area_square_ang	386.8
PM7_COSMO_Volue_cubic_ang	462.28
PM7_Electron_Affinity_ev	1.515
PM7_Ionization_Energy_ev	8.254
PM7_Energy_Gap_ev	6.739
PM7_Global_Hardness_ev	3.3695
PM7_Global_Softness_ev	0.2967799376762131
PM7_Chemical_Potential_ev	-4.8845
PM7_Electronigativity_ev	4.8845
PM7_Back_Donation_Energy_ev	-0.842375
PM7_Electrophilicity_ev	3.540338366226443
OPENEYE_Name	2,6-dibromo-4-(6-bromonaphtho[3,2-b]benzothiophen-11-yl)phenol
SMILES	c1ccc2c(c1)c(c3c4ccccc4sc3c2Br)c5cc(c(c(c5)Br)O)Br
Canonical_SMILES	Brc1cc(cc(c1O)Br)c1c2ccccc2c(c2c1c1ccccc1s2)Br
InChI	1/C22H11Br3OS/c23-15-9-11(10-16(24)21(15)26)18-12-5-1-2-6-13(12)20(25)22-19(18)14-7-3-4-8-17(14)27-22/h1-10,26H
InChI_3D	1S/C22H11Br3OS/c23-15-9-11(10-16(24)21(15)26)18-12-5-1-2-6-13(12)20(25)22-19(18)14-7-3-4-8-17(14)27-22/h1-10,26H
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,10,15,11,13,12,20,21,18,16,14,22,17,19,25,26,27,23,24/E:(9,10)(15,16)(23,24)/rA:38nCCCCCCCCCCCCCCCCCCCCCCOSBrBrBrHHHHHHHHHHH/rB:d1;;d3;s1;s3;s2;s4;;;d5;d6;d7s11;s12;d9s10;s11d14s15;;d8s12;s14;s9d17;d10s17;s13d19;s17;s18s19;s20;s21;s22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s23;/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;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;3.0441,-6.5107,0;
Duplicates	CHEMBL109290
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109290.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109290.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109290.sdf