CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112134 (13276)

Formula C₂₇H₂₂BrN₅O₄S

MW 592.47

InChIKey FQOUOALOMZURHX-NSJMMFDCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.96

logP 6.5701

PSA 124.57

MR 147.656

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.24943

PM7_Total_Energy_ev -6122.27367

PM7_Electronic_Energy_ev -61476.49624

PM7_Dipole_Debye 9.69831

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.961

PM7_LUMO_Energy_ev -1.1

PM7_COSMO_Area_square_ang 454.42

PM7_COSMO_Volue_cubic_ang 620.57

PM7_Electron_Affinity_ev 1.1

PM7_Ionization_Energy_ev 8.961

PM7_Energy_Gap_ev 7.861

PM7_Global_Hardness_ev 3.9305

PM7_Global_Softness_ev 0.25442055718102025

PM7_Chemical_Potential_ev -5.0305

PM7_Electronigativity_ev 5.0305

PM7_Back_Donation_Energy_ev -0.982625

PM7_Electrophilicity_ev 3.2191744370945172

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

SMILES c1ccc2cc(ccc2c1)S(=O)(=O)Nc3c(c(ncn3)OCCOc4ncc(cn4)Br)c5ccc(cc5)C

Canonical_SMILES Cc1ccc(cc1)c1c(OCCOc2ncc(cn2)Br)ncnc1NS(=O)(=O)c1ccc2c(c1)cccc2

InChI 1/C27H22BrN5O4S/c1-18-6-8-20(9-7-18)24-25(33-38(34,35)23-11-10-19-4-2-3-5-21(19)14-23)31-17-32-26(24)36-12-13-37-27-29-15-22(28)16-30-27/h2-11,14-17H,12-13H2,1H3,(H,31,32,33)/f/h33H

InChI_3D 1S/C27H22BrN5O4S/c1-18-6-8-20(9-7-18)24-25(33-38(34,35)23-11-10-19-4-2-3-5-21(19)14-23)31-17-32-26(24)36-12-13-37-27-29-15-22(28)16-30-27/h2-11,14-17H,12-13H2,1H3,(H,31,32,33)

AuxInfo 1/1/N:25,1,2,3,4,8,9,6,7,5,10,26,27,11,12,13,14,19,15,17,16,21,20,18,22,23,24,38,28,29,30,31,32,33,34,35,36,37/E:(6,7)(8,9)(15,16)(29,30)(34,35)/F:m/E:m/CRV:38.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;;;;d3s5;d4s11s15;s6d7;s17;s8d9;s10d11;d12s13;d18;s18;;s19;;s26;s12d24;d13s24;d14s22;s14d23;s22;;;s23s26;s24s27;s20s32d33d34;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s27;s27;s32;/rC:8.6914,11.005,0;7.8203,11.5076,0;8.6888,10.0045,0;6.9467,11.0097,0;7.8222,8.5004,0;1.9687,7.8774,0;1.0989,6.3761,0;1.0989,8.3813,0;.2292,6.88,0;6.9529,7.9964,0;6.0814,9.5078,0;0,1.0051,0;.8674,-.4976,0;5.2135,4.9952,0;7.8233,9.5004,0;6.9528,10.0041,0;1.9643,6.8774,0;3.4785,6.0001,0;.2248,7.8852,0;6.0825,8.5001,0;;4.3504,6.5001,0;3.4784,5.0001,0;1.7348,1.0051,0;-.6405,8.3865,0;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;2.6109,4.5026,0;2.6023,1.5026,0;5.2164,8.0001,0;-.8653,-.5012,0;9.1247,11.2545,0;7.8216,12.0076,0;9.122,9.7547,0;6.5137,11.2595,0;8.2554,8.2505,0;2.4025,8.1261,0;1.0989,5.8761,0;1.1012,8.8813,0;-.2035,6.6294,0;6.9531,7.4964,0;5.649,9.7588,0;-.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;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 CHEMBL112134

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112134.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112134.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112134.sdf

Formula	C₂₇H₂₂BrN₅O₄S
MW	592.47
InChIKey	FQOUOALOMZURHX-NSJMMFDCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.96
logP	6.5701
PSA	124.57
MR	147.656
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.24943
PM7_Total_Energy_ev	-6122.27367
PM7_Electronic_Energy_ev	-61476.49624
PM7_Dipole_Debye	9.69831
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.961
PM7_LUMO_Energy_ev	-1.1
PM7_COSMO_Area_square_ang	454.42
PM7_COSMO_Volue_cubic_ang	620.57
PM7_Electron_Affinity_ev	1.1
PM7_Ionization_Energy_ev	8.961
PM7_Energy_Gap_ev	7.861
PM7_Global_Hardness_ev	3.9305
PM7_Global_Softness_ev	0.25442055718102025
PM7_Chemical_Potential_ev	-5.0305
PM7_Electronigativity_ev	5.0305
PM7_Back_Donation_Energy_ev	-0.982625
PM7_Electrophilicity_ev	3.2191744370945172
OPENEYE_Name	~{N}-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(p-tolyl)pyrimidin-4-yl]naphthalene-2-sulfonamide
SMILES	c1ccc2cc(ccc2c1)S(=O)(=O)Nc3c(c(ncn3)OCCOc4ncc(cn4)Br)c5ccc(cc5)C
Canonical_SMILES	Cc1ccc(cc1)c1c(OCCOc2ncc(cn2)Br)ncnc1NS(=O)(=O)c1ccc2c(c1)cccc2
InChI	1/C27H22BrN5O4S/c1-18-6-8-20(9-7-18)24-25(33-38(34,35)23-11-10-19-4-2-3-5-21(19)14-23)31-17-32-26(24)36-12-13-37-27-29-15-22(28)16-30-27/h2-11,14-17H,12-13H2,1H3,(H,31,32,33)/f/h33H
InChI_3D	1S/C27H22BrN5O4S/c1-18-6-8-20(9-7-18)24-25(33-38(34,35)23-11-10-19-4-2-3-5-21(19)14-23)31-17-32-26(24)36-12-13-37-27-29-15-22(28)16-30-27/h2-11,14-17H,12-13H2,1H3,(H,31,32,33)
AuxInfo	1/1/N:25,1,2,3,4,8,9,6,7,5,10,26,27,11,12,13,14,19,15,17,16,21,20,18,22,23,24,38,28,29,30,31,32,33,34,35,36,37/E:(6,7)(8,9)(15,16)(29,30)(34,35)/F:m/E:m/CRV:38.6/rA:60nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOSBrHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;;;;d6;s7;d5;;;;;d3s5;d4s11s15;s6d7;s17;s8d9;s10d11;d12s13;d18;s18;;s19;;s26;s12d24;d13s24;d14s22;s14d23;s22;;;s23s26;s24s27;s20s32d33d34;s21;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s25;s25;s25;s26;s26;s27;s27;s32;/rC:8.6914,11.005,0;7.8203,11.5076,0;8.6888,10.0045,0;6.9467,11.0097,0;7.8222,8.5004,0;1.9687,7.8774,0;1.0989,6.3761,0;1.0989,8.3813,0;.2292,6.88,0;6.9529,7.9964,0;6.0814,9.5078,0;0,1.0051,0;.8674,-.4976,0;5.2135,4.9952,0;7.8233,9.5004,0;6.9528,10.0041,0;1.9643,6.8774,0;3.4785,6.0001,0;.2248,7.8852,0;6.0825,8.5001,0;;4.3504,6.5001,0;3.4784,5.0001,0;1.7348,1.0051,0;-.6405,8.3865,0;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;2.6109,4.5026,0;2.6023,1.5026,0;5.2164,8.0001,0;-.8653,-.5012,0;9.1247,11.2545,0;7.8216,12.0076,0;9.122,9.7547,0;6.5137,11.2595,0;8.2554,8.2505,0;2.4025,8.1261,0;1.0989,5.8761,0;1.1012,8.8813,0;-.2035,6.6294,0;6.9531,7.4964,0;5.649,9.7588,0;-.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;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	CHEMBL112134
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112134.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112134.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112134.sdf