CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112162 (13310)

Formula C₂₅H₂₄BrN₅O₆S

MW 602.46

InChIKey JKISIKCCLGJGJV-VJSLDGLSNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 11

HB_Donor 1

HB_Acceptor 6

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 3.85

logP 5.4341

PSA 143.03

MR 143.134

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -93.32221

PM7_Total_Energy_ev -6493.80734

PM7_Electronic_Energy_ev -65269.30319

PM7_Dipole_Debye 11.87959

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.029

PM7_LUMO_Energy_ev -1.314

PM7_COSMO_Area_square_ang 455

PM7_COSMO_Volue_cubic_ang 628.54

PM7_Electron_Affinity_ev 1.314

PM7_Ionization_Energy_ev 9.029

PM7_Energy_Gap_ev 7.715

PM7_Global_Hardness_ev 3.8575

PM7_Global_Softness_ev 0.2592352559948153

PM7_Chemical_Potential_ev -5.1715

PM7_Electronigativity_ev 5.1715

PM7_Back_Donation_Energy_ev -0.964375

PM7_Electrophilicity_ev 3.466547278029812

OPENEYE_Name ~{N}-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(p-tolyl)pyrimidin-4-yl]-3,4-dimethoxy-benzenesulfonamide

SMILES c1cc(ccc1c2c(ncnc2OCCOc3ncc(cn3)Br)NS(=O)(=O)c4ccc(c(c4)OC)OC)C

Canonical_SMILES COc1cc(ccc1OC)S(=O)(=O)Nc1ncnc(c1c1ccc(cc1)C)OCCOc1ncc(cn1)Br

InChI 1/C25H24BrN5O6S/c1-16-4-6-17(7-5-16)22-23(31-38(32,33)19-8-9-20(34-2)21(12-19)35-3)29-15-30-24(22)36-10-11-37-25-27-13-18(26)14-28-25/h4-9,12-15H,10-11H2,1-3H3,(H,29,30,31)/f/h31H

InChI_3D 1S/C25H24BrN5O6S/c1-16-4-6-17(7-5-16)22-23(31-38(32,33)19-8-9-20(34-2)21(12-19)35-3)29-15-30-24(22)36-10-11-37-25-27-13-18(26)14-28-25/h4-9,12-15H,10-11H2,1-3H3,(H,29,30,31)

AuxInfo 1/1/N:21,22,23,3,4,1,2,6,5,24,25,7,8,9,10,13,11,17,16,14,15,12,18,19,20,38,26,27,28,29,30,31,32,33,34,35,36,37/E:(4,5)(6,7)(13,14)(27,28)(32,33)/F:m/E:m/CRV:38.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;s1d2;s11;s3d4;s5;s7d14;s6d7;d8s9;d12;s12;;s13;;;;s24;s8d20;d9s20;d10s18;s10d19;s18;;;s14s22;s15s23;s19s24;s20s25;s16s30d31d32;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;/rC:1.9687,7.8774,0;1.0989,6.3761,0;1.0989,8.3813,0;.2292,6.88,0;7.8264,8.5053,0;6.9559,8.0027,0;6.0884,9.5052,0;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;6.9589,10.0078,0;6.0825,8.5001,0;;4.3504,6.5001,0;3.4784,5.0001,0;1.7348,1.0051,0;-.6405,8.3865,0;9.5556,9.5053,0;7.8271,11.5066,0;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;6.9604,11.0078,0;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;8.2598,8.2559,0;6.9574,7.5027,0;5.6561,9.7565,0;-.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;9.3056,9.0723,0;9.8056,9.9383,0;9.9886,9.2553,0;8.0765,11.0732,0;7.5778,11.9399,0;8.2605,11.7559,0;2.108,3.504,0;3.108,3.5011,0;2.1052,2.504,0;3.1052,2.5011,0;3.9174,7.7501,0;

Duplicates CHEMBL112162

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112162.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112162.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112162.sdf

Formula	C₂₅H₂₄BrN₅O₆S
MW	602.46
InChIKey	JKISIKCCLGJGJV-VJSLDGLSNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	11
HB_Donor	1
HB_Acceptor	6
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	3.85
logP	5.4341
PSA	143.03
MR	143.134
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-93.32221
PM7_Total_Energy_ev	-6493.80734
PM7_Electronic_Energy_ev	-65269.30319
PM7_Dipole_Debye	11.87959
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.029
PM7_LUMO_Energy_ev	-1.314
PM7_COSMO_Area_square_ang	455
PM7_COSMO_Volue_cubic_ang	628.54
PM7_Electron_Affinity_ev	1.314
PM7_Ionization_Energy_ev	9.029
PM7_Energy_Gap_ev	7.715
PM7_Global_Hardness_ev	3.8575
PM7_Global_Softness_ev	0.2592352559948153
PM7_Chemical_Potential_ev	-5.1715
PM7_Electronigativity_ev	5.1715
PM7_Back_Donation_Energy_ev	-0.964375
PM7_Electrophilicity_ev	3.466547278029812
OPENEYE_Name	~{N}-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(p-tolyl)pyrimidin-4-yl]-3,4-dimethoxy-benzenesulfonamide
SMILES	c1cc(ccc1c2c(ncnc2OCCOc3ncc(cn3)Br)NS(=O)(=O)c4ccc(c(c4)OC)OC)C
Canonical_SMILES	COc1cc(ccc1OC)S(=O)(=O)Nc1ncnc(c1c1ccc(cc1)C)OCCOc1ncc(cn1)Br
InChI	1/C25H24BrN5O6S/c1-16-4-6-17(7-5-16)22-23(31-38(32,33)19-8-9-20(34-2)21(12-19)35-3)29-15-30-24(22)36-10-11-37-25-27-13-18(26)14-28-25/h4-9,12-15H,10-11H2,1-3H3,(H,29,30,31)/f/h31H
InChI_3D	1S/C25H24BrN5O6S/c1-16-4-6-17(7-5-16)22-23(31-38(32,33)19-8-9-20(34-2)21(12-19)35-3)29-15-30-24(22)36-10-11-37-25-27-13-18(26)14-28-25/h4-9,12-15H,10-11H2,1-3H3,(H,29,30,31)
AuxInfo	1/1/N:21,22,23,3,4,1,2,6,5,24,25,7,8,9,10,13,11,17,16,14,15,12,18,19,20,38,26,27,28,29,30,31,32,33,34,35,36,37/E:(4,5)(6,7)(13,14)(27,28)(32,33)/F:m/E:m/CRV:38.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOOOSBrHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;;d5;;;;;s1d2;s11;s3d4;s5;s7d14;s6d7;d8s9;d12;s12;;s13;;;;s24;s8d20;d9s20;d10s18;s10d19;s18;;;s14s22;s15s23;s19s24;s20s25;s16s30d31d32;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s30;/rC:1.9687,7.8774,0;1.0989,6.3761,0;1.0989,8.3813,0;.2292,6.88,0;7.8264,8.5053,0;6.9559,8.0027,0;6.0884,9.5052,0;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;6.9589,10.0078,0;6.0825,8.5001,0;;4.3504,6.5001,0;3.4784,5.0001,0;1.7348,1.0051,0;-.6405,8.3865,0;9.5556,9.5053,0;7.8271,11.5066,0;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;6.9604,11.0078,0;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;8.2598,8.2559,0;6.9574,7.5027,0;5.6561,9.7565,0;-.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;9.3056,9.0723,0;9.8056,9.9383,0;9.9886,9.2553,0;8.0765,11.0732,0;7.5778,11.9399,0;8.2605,11.7559,0;2.108,3.504,0;3.108,3.5011,0;2.1052,2.504,0;3.1052,2.5011,0;3.9174,7.7501,0;
Duplicates	CHEMBL112162
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112162.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112162.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112000-0000112249/CHEMBL112162.sdf