CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185122 (2526884)

Formula C₂₈H₂₈Cl₂N₈O₃

MW 595.49

InChIKey UYQMDAULJCUIOV-YNDYHMGXNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 41

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 11

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP 2.94

logP 5.5622

PSA 117.63

MR 166.416

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 15.8833

PM7_Total_Energy_ev -6724.12713

PM7_Electronic_Energy_ev -70694.61325

PM7_Dipole_Debye 1.77443

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.119

PM7_LUMO_Energy_ev -1.211

PM7_COSMO_Area_square_ang 489.8

PM7_COSMO_Volue_cubic_ang 683.79

PM7_Electron_Affinity_ev 1.211

PM7_Ionization_Energy_ev 8.119

PM7_Energy_Gap_ev 6.908

PM7_Global_Hardness_ev 3.454

PM7_Global_Softness_ev 0.2895193977996526

PM7_Chemical_Potential_ev -4.665

PM7_Electronigativity_ev 4.665

PM7_Back_Donation_Energy_ev -0.8635

PM7_Electrophilicity_ev 3.150293138390272

OPENEYE_Name 1-[4-[4-[[4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone

SMILES c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4ccc(cc4)N5CCN(CC5)C(=O)C

Canonical_SMILES COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)Nc1ccc(cc1)N1CCN(CC1)C(=O)C)Cl

InChI 1/C28H28Cl2N8O3/c1-17(39)37-11-13-38(14-12-37)19-8-6-18(7-9-19)34-28-33-16-32-27(36-28)20-5-4-10-31-26(20)35-25-23(29)21(40-2)15-22(41-3)24(25)30/h4-10,15-16H,11-14H2,1-3H3,(H,31,35)(H,32,33,34,36)/f/h34-35H

InChI_3D 1S/C28H28Cl2N8O3/c1-17(39)37-11-13-38(14-12-37)19-8-6-18(7-9-19)34-28-33-16-32-27(36-28)20-5-4-10-31-26(20)35-25-23(29)21(40-2)15-22(41-3)24(25)30/h4-10,15-16H,11-14H2,1-3H3,(H,31,35)(H,32,33,34,36)

AuxInfo 1/1/N:26,27,28,1,2,5,6,3,4,8,24,25,22,23,7,9,21,12,11,10,14,15,16,17,13,18,19,20,40,41,29,30,31,36,35,32,34,33,37,38,39/E:(2,3)(6,7)(8,9)(11,12)(13,14)(21,22)(23,24)(29,30)(40,41)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;;s2;s3d4;s5d6;;d7;s7;d13s14;s13d15;d10;s10;;;;;s22;s23;s21;;;d8s18;d9s19;s9d20;d19s20;s11s22s23;s21s24s25;s13s18;s12s20;d21;s14s27;s15s28;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s35;s36;/rC:-.8675,.4975,0;;-.0183,-3.0013,0;.8425,-4.5077,0;.8544,-2.5025,0;1.7153,-4.0089,0;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;-.0198,-4.0013,0;1.7256,-3.0038,0;1.7379,3.0001,0;2.6144,4.4976,0;.8793,4.5078,0;2.6114,3.4976,0;.8675,3.5027,0;.8675,1.5027,0;1.7328,-.0038,0;2.5982,-1.5076,0;-3.5016,-5.9911,0;-1.7505,-3.9913,0;-.8897,-5.4975,0;-2.6231,-4.4901,0;-1.7623,-5.9962,0;-4.3654,-5.4873,0;4.3464,4.4874,0;-.8527,4.5231,0;0,2.0104,0;2.5981,.4975,0;3.4724,-1.0115,0;1.7284,-1.0038,0;-.8881,-4.4975,0;-2.6333,-5.495,0;1.735,2.0001,0;2.5938,-2.5076,0;-3.506,-6.9911,0;3.4834,4.9925,0;.0178,5.0154,0;3.4752,2.9937,0;-.0015,3.0078,0;-1.3001,.2469,0;0,-.5,0;-.4506,-2.75,0;.8396,-5.0077,0;.8551,-2.0025,0;2.1464,-4.2621,0;1.7565,5.5052,0;-1.3012,1.7514,0;3.9006,.2443,0;-1.4267,-3.6103,0;-2.0698,-3.6066,0;-.7203,-5.968,0;-.3971,-5.412,0;-2.7911,-4.0191,0;-3.1162,-4.5728,0;-2.0839,-6.3791,0;-1.4419,-6.38,0;-4.6173,-5.9192,0;-4.1135,-5.0554,0;-4.7973,-5.2354,0;4.0939,4.0559,0;4.599,4.9189,0;4.778,4.2348,0;-.6065,4.0879,0;-1.0988,4.9583,0;-1.2879,4.277,0;2.1673,1.7489,0;3.0258,-2.7595,0;

Duplicates CHEMBL5185122

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185122.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185122.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185122.sdf

Formula	C₂₈H₂₈Cl₂N₈O₃
MW	595.49
InChIKey	UYQMDAULJCUIOV-YNDYHMGXNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	41
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	11
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	2.94
logP	5.5622
PSA	117.63
MR	166.416
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	15.8833
PM7_Total_Energy_ev	-6724.12713
PM7_Electronic_Energy_ev	-70694.61325
PM7_Dipole_Debye	1.77443
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.119
PM7_LUMO_Energy_ev	-1.211
PM7_COSMO_Area_square_ang	489.8
PM7_COSMO_Volue_cubic_ang	683.79
PM7_Electron_Affinity_ev	1.211
PM7_Ionization_Energy_ev	8.119
PM7_Energy_Gap_ev	6.908
PM7_Global_Hardness_ev	3.454
PM7_Global_Softness_ev	0.2895193977996526
PM7_Chemical_Potential_ev	-4.665
PM7_Electronigativity_ev	4.665
PM7_Back_Donation_Energy_ev	-0.8635
PM7_Electrophilicity_ev	3.150293138390272
OPENEYE_Name	1-[4-[4-[[4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-1,3,5-triazin-2-yl]amino]phenyl]piperazin-1-yl]ethanone
SMILES	c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4ccc(cc4)N5CCN(CC5)C(=O)C
Canonical_SMILES	COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)Nc1ccc(cc1)N1CCN(CC1)C(=O)C)Cl
InChI	1/C28H28Cl2N8O3/c1-17(39)37-11-13-38(14-12-37)19-8-6-18(7-9-19)34-28-33-16-32-27(36-28)20-5-4-10-31-26(20)35-25-23(29)21(40-2)15-22(41-3)24(25)30/h4-10,15-16H,11-14H2,1-3H3,(H,31,35)(H,32,33,34,36)/f/h34-35H
InChI_3D	1S/C28H28Cl2N8O3/c1-17(39)37-11-13-38(14-12-37)19-8-6-18(7-9-19)34-28-33-16-32-27(36-28)20-5-4-10-31-26(20)35-25-23(29)21(40-2)15-22(41-3)24(25)30/h4-10,15-16H,11-14H2,1-3H3,(H,31,35)(H,32,33,34,36)
AuxInfo	1/1/N:26,27,28,1,2,5,6,3,4,8,24,25,22,23,7,9,21,12,11,10,14,15,16,17,13,18,19,20,40,41,29,30,31,36,35,32,34,33,37,38,39/E:(2,3)(6,7)(8,9)(11,12)(13,14)(21,22)(23,24)(29,30)(40,41)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;;s2;s3d4;s5d6;;d7;s7;d13s14;s13d15;d10;s10;;;;;s22;s23;s21;;;d8s18;d9s19;s9d20;d19s20;s11s22s23;s21s24s25;s13s18;s12s20;d21;s14s27;s15s28;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s35;s36;/rC:-.8675,.4975,0;;-.0183,-3.0013,0;.8425,-4.5077,0;.8544,-2.5025,0;1.7153,-4.0089,0;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;-.0198,-4.0013,0;1.7256,-3.0038,0;1.7379,3.0001,0;2.6144,4.4976,0;.8793,4.5078,0;2.6114,3.4976,0;.8675,3.5027,0;.8675,1.5027,0;1.7328,-.0038,0;2.5982,-1.5076,0;-3.5016,-5.9911,0;-1.7505,-3.9913,0;-.8897,-5.4975,0;-2.6231,-4.4901,0;-1.7623,-5.9962,0;-4.3654,-5.4873,0;4.3464,4.4874,0;-.8527,4.5231,0;0,2.0104,0;2.5981,.4975,0;3.4724,-1.0115,0;1.7284,-1.0038,0;-.8881,-4.4975,0;-2.6333,-5.495,0;1.735,2.0001,0;2.5938,-2.5076,0;-3.506,-6.9911,0;3.4834,4.9925,0;.0178,5.0154,0;3.4752,2.9937,0;-.0015,3.0078,0;-1.3001,.2469,0;0,-.5,0;-.4506,-2.75,0;.8396,-5.0077,0;.8551,-2.0025,0;2.1464,-4.2621,0;1.7565,5.5052,0;-1.3012,1.7514,0;3.9006,.2443,0;-1.4267,-3.6103,0;-2.0698,-3.6066,0;-.7203,-5.968,0;-.3971,-5.412,0;-2.7911,-4.0191,0;-3.1162,-4.5728,0;-2.0839,-6.3791,0;-1.4419,-6.38,0;-4.6173,-5.9192,0;-4.1135,-5.0554,0;-4.7973,-5.2354,0;4.0939,4.0559,0;4.599,4.9189,0;4.778,4.2348,0;-.6065,4.0879,0;-1.0988,4.9583,0;-1.2879,4.277,0;2.1673,1.7489,0;3.0258,-2.7595,0;
Duplicates	CHEMBL5185122
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185122.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185122.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185000-0005185249/CHEMBL5185122.sdf