CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187689 (2529615)

Formula C₂₆H₂₆Cl₂N₈O₄

MW 585.45

InChIKey NFHHQONMYFKTEC-RPGFEBOUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 40

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 12

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 12

Lipinski_Violations 2

XLogP3 0

XLogP 2.65

logP 5.196

PSA 128.67

MR 155.163

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.79108

PM7_Total_Energy_ev -6746.1694

PM7_Electronic_Energy_ev -66662.33037

PM7_Dipole_Debye 2.47067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.182

PM7_LUMO_Energy_ev -1.036

PM7_COSMO_Area_square_ang 521

PM7_COSMO_Volue_cubic_ang 645.31

PM7_Electron_Affinity_ev 1.036

PM7_Ionization_Energy_ev 8.182

PM7_Energy_Gap_ev 7.146

PM7_Global_Hardness_ev 3.573

PM7_Global_Softness_ev 0.279876854184159

PM7_Chemical_Potential_ev -4.609

PM7_Electronigativity_ev 4.609

PM7_Back_Donation_Energy_ev -0.89325

PM7_Electrophilicity_ev 2.9726953540442205

OPENEYE_Name 4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-~{N}-(2-methoxy-6-morpholino-3-pyridyl)-1,3,5-triazin-2-amine

SMILES c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4ccc(nc4OC)N5CCOCC5

Canonical_SMILES COc1nc(ccc1Nc1ncnc(n1)c1cccnc1Nc1c(Cl)c(OC)cc(c1Cl)OC)N1CCOCC1

InChI 1/C26H26Cl2N8O4/c1-37-17-13-18(38-2)21(28)22(20(17)27)34-23-15(5-4-8-29-23)24-30-14-31-26(35-24)32-16-6-7-19(33-25(16)39-3)36-9-11-40-12-10-36/h4-8,13-14H,9-12H2,1-3H3,(H,29,34)(H,30,31,32,35)/f/h32,34H

InChI_3D 1S/C26H26Cl2N8O4/c1-37-17-13-18(38-2)21(28)22(20(17)27)34-23-15(5-4-8-29-23)24-30-14-31-26(35-24)32-16-6-7-19(33-25(16)39-3)36-9-11-40-12-10-36/h4-8,13-14H,9-12H2,1-3H3,(H,29,34)(H,30,31,32,35)

AuxInfo 1/1/N:24,25,26,1,2,3,4,6,20,21,22,23,5,7,8,9,11,12,15,13,14,10,16,18,17,19,39,40,27,28,29,34,30,33,31,32,36,37,38,35/E:(1,2)(9,10)(11,12)(17,18)(20,21)(27,28)(37,38)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2;s3;;d5;s5;d10s11;s10d12;s4;d8;d9;s8;;;;s20;s21;;;;d6s16;d7s18;s7d19;d15s17;d18s19;s15s20s21;s10s16;s9s19;s22s23;s11s24;s12s25;s17s26;s13;s14;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;s34;/rC:-.8675,.4975,0;;.8611,-2.5012,0;-.0093,-2.9937,0;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;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;-.0152,-3.9988,0;.8675,1.5027,0;1.7197,-4.009,0;1.7328,-.0038,0;2.5982,-1.5076,0;-1.7458,-3.9811,0;-.8915,-5.4912,0;-2.6207,-4.476,0;-1.7664,-5.9861,0;4.3464,4.4874,0;-.8527,4.5231,0;2.5814,-5.5115,0;0,2.0104,0;2.5981,.4975,0;3.4724,-1.0115,0;.8493,-4.5116,0;1.7284,-1.0038,0;-.8856,-4.4912,0;1.735,2.0001,0;2.5938,-2.5076,0;-2.6355,-5.481,0;3.4834,4.9925,0;.0178,5.0154,0;2.5843,-4.5115,0;3.4752,2.9937,0;-.0015,3.0078,0;-1.3001,.2469,0;0,-.5,0;.864,-2.0013,0;-.4405,-2.7405,0;1.7565,5.5052,0;-1.3012,1.7514,0;3.9006,.2443,0;-1.4203,-3.6015,0;-2.0634,-3.5949,0;-.7242,-5.9624,0;-.3985,-5.4078,0;-2.7866,-4.0043,0;-3.1141,-4.5565,0;-2.0897,-6.3676,0;-1.4477,-6.3713,0;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;2.0814,-5.5101,0;3.0814,-5.513,0;2.58,-6.0115,0;2.1673,1.7489,0;3.0258,-2.7595,0;

Duplicates CHEMBL5187689

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187689.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187689.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187689.sdf

Formula	C₂₆H₂₆Cl₂N₈O₄
MW	585.45
InChIKey	NFHHQONMYFKTEC-RPGFEBOUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	40
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	12
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	12
Lipinski_Violations	2
XLogP3	0
XLogP	2.65
logP	5.196
PSA	128.67
MR	155.163
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.79108
PM7_Total_Energy_ev	-6746.1694
PM7_Electronic_Energy_ev	-66662.33037
PM7_Dipole_Debye	2.47067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.182
PM7_LUMO_Energy_ev	-1.036
PM7_COSMO_Area_square_ang	521
PM7_COSMO_Volue_cubic_ang	645.31
PM7_Electron_Affinity_ev	1.036
PM7_Ionization_Energy_ev	8.182
PM7_Energy_Gap_ev	7.146
PM7_Global_Hardness_ev	3.573
PM7_Global_Softness_ev	0.279876854184159
PM7_Chemical_Potential_ev	-4.609
PM7_Electronigativity_ev	4.609
PM7_Back_Donation_Energy_ev	-0.89325
PM7_Electrophilicity_ev	2.9726953540442205
OPENEYE_Name	4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-~{N}-(2-methoxy-6-morpholino-3-pyridyl)-1,3,5-triazin-2-amine
SMILES	c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4ccc(nc4OC)N5CCOCC5
Canonical_SMILES	COc1nc(ccc1Nc1ncnc(n1)c1cccnc1Nc1c(Cl)c(OC)cc(c1Cl)OC)N1CCOCC1
InChI	1/C26H26Cl2N8O4/c1-37-17-13-18(38-2)21(28)22(20(17)27)34-23-15(5-4-8-29-23)24-30-14-31-26(35-24)32-16-6-7-19(33-25(16)39-3)36-9-11-40-12-10-36/h4-8,13-14H,9-12H2,1-3H3,(H,29,34)(H,30,31,32,35)/f/h32,34H
InChI_3D	1S/C26H26Cl2N8O4/c1-37-17-13-18(38-2)21(28)22(20(17)27)34-23-15(5-4-8-29-23)24-30-14-31-26(35-24)32-16-6-7-19(33-25(16)39-3)36-9-11-40-12-10-36/h4-8,13-14H,9-12H2,1-3H3,(H,29,34)(H,30,31,32,35)
AuxInfo	1/1/N:24,25,26,1,2,3,4,6,20,21,22,23,5,7,8,9,11,12,15,13,14,10,16,18,17,19,39,40,27,28,29,34,30,33,31,32,36,37,38,35/E:(1,2)(9,10)(11,12)(17,18)(20,21)(27,28)(37,38)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOOOClClHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;;s1;;s2;s3;;d5;s5;d10s11;s10d12;s4;d8;d9;s8;;;;s20;s21;;;;d6s16;d7s18;s7d19;d15s17;d18s19;s15s20s21;s10s16;s9s19;s22s23;s11s24;s12s25;s17s26;s13;s14;s1;s2;s3;s4;s5;s6;s7;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s33;s34;/rC:-.8675,.4975,0;;.8611,-2.5012,0;-.0093,-2.9937,0;1.7528,5.0052,0;-.8675,1.5027,0;3.4679,-.0063,0;.8675,.4975,0;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;-.0152,-3.9988,0;.8675,1.5027,0;1.7197,-4.009,0;1.7328,-.0038,0;2.5982,-1.5076,0;-1.7458,-3.9811,0;-.8915,-5.4912,0;-2.6207,-4.476,0;-1.7664,-5.9861,0;4.3464,4.4874,0;-.8527,4.5231,0;2.5814,-5.5115,0;0,2.0104,0;2.5981,.4975,0;3.4724,-1.0115,0;.8493,-4.5116,0;1.7284,-1.0038,0;-.8856,-4.4912,0;1.735,2.0001,0;2.5938,-2.5076,0;-2.6355,-5.481,0;3.4834,4.9925,0;.0178,5.0154,0;2.5843,-4.5115,0;3.4752,2.9937,0;-.0015,3.0078,0;-1.3001,.2469,0;0,-.5,0;.864,-2.0013,0;-.4405,-2.7405,0;1.7565,5.5052,0;-1.3012,1.7514,0;3.9006,.2443,0;-1.4203,-3.6015,0;-2.0634,-3.5949,0;-.7242,-5.9624,0;-.3985,-5.4078,0;-2.7866,-4.0043,0;-3.1141,-4.5565,0;-2.0897,-6.3676,0;-1.4477,-6.3713,0;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;2.0814,-5.5101,0;3.0814,-5.513,0;2.58,-6.0115,0;2.1673,1.7489,0;3.0258,-2.7595,0;
Duplicates	CHEMBL5187689
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187689.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187689.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187500-0005187749/CHEMBL5187689.sdf