CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111934 (13043)

Formula C₂₄H₂₂BrN₅O₅S

MW 572.43

InChIKey NEXBQRDJLYHMGP-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.77

logP 5.4255

PSA 133.8

MR 136.642

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -58.61636

PM7_Total_Energy_ev -6049.16802

PM7_Electronic_Energy_ev -58114.56588

PM7_Dipole_Debye 10.47701

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.385

PM7_LUMO_Energy_ev -1.238

PM7_COSMO_Area_square_ang 446.94

PM7_COSMO_Volue_cubic_ang 595.89

PM7_Electron_Affinity_ev 1.238

PM7_Ionization_Energy_ev 9.385

PM7_Energy_Gap_ev 8.147

PM7_Global_Hardness_ev 4.0735

PM7_Global_Softness_ev 0.24548913710568307

PM7_Chemical_Potential_ev -5.3115

PM7_Electronigativity_ev 5.3115

PM7_Back_Donation_Energy_ev -1.018375

PM7_Electrophilicity_ev 3.462873726525101

OPENEYE_Name ~{N}-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(p-tolyl)pyrimidin-4-yl]-4-methoxy-benzenesulfonamide

SMILES c1cc(ccc1c2c(ncnc2OCCOc3ncc(cn3)Br)NS(=O)(=O)c4ccc(cc4)OC)C

Canonical_SMILES COc1ccc(cc1)S(=O)(=O)Nc1ncnc(c1c1ccc(cc1)C)OCCOc1ncc(cn1)Br

InChI 1/C24H22BrN5O5S/c1-16-3-5-17(6-4-16)21-22(30-36(31,32)20-9-7-19(33-2)8-10-20)28-15-29-23(21)34-11-12-35-24-26-13-18(25)14-27-24/h3-10,13-15H,11-12H2,1-2H3,(H,28,29,30)/f/h30H

InChI_3D 1S/C24H22BrN5O5S/c1-16-3-5-17(6-4-16)21-22(30-36(31,32)20-9-7-19(33-2)8-10-20)28-15-29-23(21)34-11-12-35-24-26-13-18(25)14-27-24/h3-10,13-15H,11-12H2,1-2H3,(H,28,29,30)

AuxInfo 1/1/N:21,22,3,4,1,2,5,6,7,8,23,24,9,10,11,14,12,17,15,16,13,18,19,20,36,25,26,27,28,29,30,31,32,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(13,14)(26,27)(31,32)/F:m/E:m/CRV:36.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;s12;s3d4;s5d6;s7d8;d9s10;d13;s13;;s14;;;s23;s9d20;d10s20;d11s18;s11d19;s18;;;s15s22;s19s23;s20s24;s16s29d30d31;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;/rC:1.9687,7.8774,0;1.0989,6.3761,0;1.0989,8.3813,0;.2292,6.88,0;6.9589,10.0078,0;7.8264,8.5053,0;6.0884,9.5052,0;6.9559,8.0027,0;0,1.0051,0;.8674,-.4976,0;5.2135,4.9952,0;1.9643,6.8774,0;3.4785,6.0001,0;.2248,7.8852,0;7.8235,9.5053,0;6.0825,8.5001,0;;4.3504,6.5001,0;3.4784,5.0001,0;1.7348,1.0051,0;-.6405,8.3865,0;8.6896,11.0053,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;5.2222,6.0001,0;4.3416,4.4952,0;4.3504,7.5001,0;4.7164,8.8661,0;5.7164,7.1341,0;8.6896,10.0053,0;2.6109,4.5026,0;2.6023,1.5026,0;5.2164,8.0001,0;-.8653,-.5012,0;2.4025,8.1261,0;1.0989,5.8761,0;1.1012,8.8813,0;-.2035,6.6294,0;6.9597,10.5078,0;8.2598,8.2559,0;5.6561,9.7565,0;6.9574,7.5027,0;-.4337,1.2538,0;.8674,-.9976,0;5.645,4.7427,0;-.3899,8.8191,0;-.8912,7.9538,0;-1.0731,8.6371,0;8.1896,11.0053,0;9.1896,11.0053,0;8.6896,11.5053,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;3.9174,7.7501,0;

Duplicates CHEMBL111934

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111934.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111934.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111934.sdf

Formula	C₂₄H₂₂BrN₅O₅S
MW	572.43
InChIKey	NEXBQRDJLYHMGP-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.77
logP	5.4255
PSA	133.8
MR	136.642
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-58.61636
PM7_Total_Energy_ev	-6049.16802
PM7_Electronic_Energy_ev	-58114.56588
PM7_Dipole_Debye	10.47701
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.385
PM7_LUMO_Energy_ev	-1.238
PM7_COSMO_Area_square_ang	446.94
PM7_COSMO_Volue_cubic_ang	595.89
PM7_Electron_Affinity_ev	1.238
PM7_Ionization_Energy_ev	9.385
PM7_Energy_Gap_ev	8.147
PM7_Global_Hardness_ev	4.0735
PM7_Global_Softness_ev	0.24548913710568307
PM7_Chemical_Potential_ev	-5.3115
PM7_Electronigativity_ev	5.3115
PM7_Back_Donation_Energy_ev	-1.018375
PM7_Electrophilicity_ev	3.462873726525101
OPENEYE_Name	~{N}-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(p-tolyl)pyrimidin-4-yl]-4-methoxy-benzenesulfonamide
SMILES	c1cc(ccc1c2c(ncnc2OCCOc3ncc(cn3)Br)NS(=O)(=O)c4ccc(cc4)OC)C
Canonical_SMILES	COc1ccc(cc1)S(=O)(=O)Nc1ncnc(c1c1ccc(cc1)C)OCCOc1ncc(cn1)Br
InChI	1/C24H22BrN5O5S/c1-16-3-5-17(6-4-16)21-22(30-36(31,32)20-9-7-19(33-2)8-10-20)28-15-29-23(21)34-11-12-35-24-26-13-18(25)14-27-24/h3-10,13-15H,11-12H2,1-2H3,(H,28,29,30)/f/h30H
InChI_3D	1S/C24H22BrN5O5S/c1-16-3-5-17(6-4-16)21-22(30-36(31,32)20-9-7-19(33-2)8-10-20)28-15-29-23(21)34-11-12-35-24-26-13-18(25)14-27-24/h3-10,13-15H,11-12H2,1-2H3,(H,28,29,30)
AuxInfo	1/1/N:21,22,3,4,1,2,5,6,7,8,23,24,9,10,11,14,12,17,15,16,13,18,19,20,36,25,26,27,28,29,30,31,32,33,34,35/E:(3,4)(5,6)(7,8)(9,10)(13,14)(26,27)(31,32)/F:m/E:m/CRV:36.6/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;;d5;s6;;;;s1d2;s12;s3d4;s5d6;s7d8;d9s10;d13;s13;;s14;;;s23;s9d20;d10s20;d11s18;s11d19;s18;;;s15s22;s19s23;s20s24;s16s29d30d31;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s21;s21;s21;s22;s22;s22;s23;s23;s24;s24;s29;/rC:1.9687,7.8774,0;1.0989,6.3761,0;1.0989,8.3813,0;.2292,6.88,0;6.9589,10.0078,0;7.8264,8.5053,0;6.0884,9.5052,0;6.9559,8.0027,0;0,1.0051,0;.8674,-.4976,0;5.2135,4.9952,0;1.9643,6.8774,0;3.4785,6.0001,0;.2248,7.8852,0;7.8235,9.5053,0;6.0825,8.5001,0;;4.3504,6.5001,0;3.4784,5.0001,0;1.7348,1.0051,0;-.6405,8.3865,0;8.6896,11.0053,0;2.608,3.5026,0;2.6052,2.5026,0;.8674,1.5126,0;1.7348,0,0;5.2222,6.0001,0;4.3416,4.4952,0;4.3504,7.5001,0;4.7164,8.8661,0;5.7164,7.1341,0;8.6896,10.0053,0;2.6109,4.5026,0;2.6023,1.5026,0;5.2164,8.0001,0;-.8653,-.5012,0;2.4025,8.1261,0;1.0989,5.8761,0;1.1012,8.8813,0;-.2035,6.6294,0;6.9597,10.5078,0;8.2598,8.2559,0;5.6561,9.7565,0;6.9574,7.5027,0;-.4337,1.2538,0;.8674,-.9976,0;5.645,4.7427,0;-.3899,8.8191,0;-.8912,7.9538,0;-1.0731,8.6371,0;8.1896,11.0053,0;9.1896,11.0053,0;8.6896,11.5053,0;2.108,3.504,0;3.108,3.5011,0;3.1052,2.5011,0;2.1052,2.504,0;3.9174,7.7501,0;
Duplicates	CHEMBL111934
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111934.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111934.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111934.sdf