CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5185874 (2527687)

Formula C₂₆H₂₅Cl₂N₇O₃

MW 554.43

InChIKey UKBBVTHWEXMNFM-MJHPXVFFNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 5

Number_Bonds 67

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 3.23

logP 5.7924

PSA 106.55

MR 150.876

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 18.62978

PM7_Total_Energy_ev -6251.31737

PM7_Electronic_Energy_ev -63486.38898

PM7_Dipole_Debye 1.87756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.054

PM7_LUMO_Energy_ev -1.169

PM7_COSMO_Area_square_ang 451.24

PM7_COSMO_Volue_cubic_ang 623.45

PM7_Electron_Affinity_ev 1.169

PM7_Ionization_Energy_ev 8.054

PM7_Energy_Gap_ev 6.885

PM7_Global_Hardness_ev 3.4425

PM7_Global_Softness_ev 0.29048656499636893

PM7_Chemical_Potential_ev -4.6115

PM7_Electronigativity_ev 4.6115

PM7_Back_Donation_Energy_ev -0.860625

PM7_Electrophilicity_ev 3.0887338053740017

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

SMILES c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4ccc(cc4)N5CCOCC5

Canonical_SMILES COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)Nc1ccc(cc1)N1CCOCC1)Cl

InChI 1/C26H25Cl2N7O3/c1-36-19-14-20(37-2)22(28)23(21(19)27)33-24-18(4-3-9-29-24)25-30-15-31-26(34-25)32-16-5-7-17(8-6-16)35-10-12-38-13-11-35/h3-9,14-15H,10-13H2,1-2H3,(H,29,33)(H,30,31,32,34)/f/h32-33H

InChI_3D 1S/C26H25Cl2N7O3/c1-36-19-14-20(37-2)22(28)23(21(19)27)33-24-18(4-3-9-29-24)25-30-15-31-26(34-25)32-16-5-7-17(8-6-16)35-10-12-38-13-11-35/h3-9,14-15H,10-13H2,1-2H3,(H,29,33)(H,30,31,32,34)

AuxInfo 1/1/N:25,26,1,2,5,6,3,4,8,21,22,23,24,7,9,12,11,10,14,15,16,17,13,18,19,20,37,38,27,28,29,33,32,30,31,35,36,34/E:(1,2)(5,6)(7,8)(10,11)(12,13)(19,20)(21,22)(27,28)(36,37)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;;s2;s3d4;s5d6;;d7;s7;d13s14;s13d15;d10;s10;;;;s21;s22;;;d8s18;d9s19;s9d20;d19s20;s11s21s22;s13s18;s12s20;s23s24;s14s25;s15s26;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s32;s33;/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;-.8896,-5.4976,0;-1.7504,-3.9912,0;-1.7623,-5.9963,0;-2.6232,-4.49,0;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;1.735,2.0001,0;2.5938,-2.5076,0;-2.6335,-5.4951,0;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;-.3969,-5.4119,0;-.7202,-5.968,0;-2.0698,-3.6065,0;-1.4266,-3.6102,0;-1.4418,-6.3801,0;-2.0839,-6.3792,0;-3.1163,-4.5727,0;-2.7912,-4.019,0;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 CHEMBL5185874

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185874.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185874.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185874.sdf

Formula	C₂₆H₂₅Cl₂N₇O₃
MW	554.43
InChIKey	UKBBVTHWEXMNFM-MJHPXVFFNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	5
Number_Bonds	67
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	3.23
logP	5.7924
PSA	106.55
MR	150.876
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	18.62978
PM7_Total_Energy_ev	-6251.31737
PM7_Electronic_Energy_ev	-63486.38898
PM7_Dipole_Debye	1.87756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.054
PM7_LUMO_Energy_ev	-1.169
PM7_COSMO_Area_square_ang	451.24
PM7_COSMO_Volue_cubic_ang	623.45
PM7_Electron_Affinity_ev	1.169
PM7_Ionization_Energy_ev	8.054
PM7_Energy_Gap_ev	6.885
PM7_Global_Hardness_ev	3.4425
PM7_Global_Softness_ev	0.29048656499636893
PM7_Chemical_Potential_ev	-4.6115
PM7_Electronigativity_ev	4.6115
PM7_Back_Donation_Energy_ev	-0.860625
PM7_Electrophilicity_ev	3.0887338053740017
OPENEYE_Name	4-[2-(2,6-dichloro-3,5-dimethoxy-anilino)-3-pyridyl]-~{N}-(4-morpholinophenyl)-1,3,5-triazin-2-amine
SMILES	c1cc(c(nc1)Nc2c(c(cc(c2Cl)OC)OC)Cl)c3ncnc(n3)Nc4ccc(cc4)N5CCOCC5
Canonical_SMILES	COc1cc(OC)c(c(c1Cl)Nc1ncccc1c1ncnc(n1)Nc1ccc(cc1)N1CCOCC1)Cl
InChI	1/C26H25Cl2N7O3/c1-36-19-14-20(37-2)22(28)23(21(19)27)33-24-18(4-3-9-29-24)25-30-15-31-26(34-25)32-16-5-7-17(8-6-16)35-10-12-38-13-11-35/h3-9,14-15H,10-13H2,1-2H3,(H,29,33)(H,30,31,32,34)/f/h32-33H
InChI_3D	1S/C26H25Cl2N7O3/c1-36-19-14-20(37-2)22(28)23(21(19)27)33-24-18(4-3-9-29-24)25-30-15-31-26(34-25)32-16-5-7-17(8-6-16)35-10-12-38-13-11-35/h3-9,14-15H,10-13H2,1-2H3,(H,29,33)(H,30,31,32,34)
AuxInfo	1/1/N:25,26,1,2,5,6,3,4,8,21,22,23,24,7,9,12,11,10,14,15,16,17,13,18,19,20,37,38,27,28,29,33,32,30,31,35,36,34/E:(1,2)(5,6)(7,8)(10,11)(12,13)(19,20)(21,22)(27,28)(36,37)/F:m/E:m/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNOOOClClHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1;;s2;s3d4;s5d6;;d7;s7;d13s14;s13d15;d10;s10;;;;s21;s22;;;d8s18;d9s19;s9d20;d19s20;s11s21s22;s13s18;s12s20;s23s24;s14s25;s15s26;s16;s17;s1;s2;s3;s4;s5;s6;s7;s8;s9;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s26;s32;s33;/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;-.8896,-5.4976,0;-1.7504,-3.9912,0;-1.7623,-5.9963,0;-2.6232,-4.49,0;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;1.735,2.0001,0;2.5938,-2.5076,0;-2.6335,-5.4951,0;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;-.3969,-5.4119,0;-.7202,-5.968,0;-2.0698,-3.6065,0;-1.4266,-3.6102,0;-1.4418,-6.3801,0;-2.0839,-6.3792,0;-3.1163,-4.5727,0;-2.7912,-4.019,0;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	CHEMBL5185874
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185874.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185874.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005185750-0005185999/CHEMBL5185874.sdf