CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197691 (2540592)

Formula C₂₆H₃₁ClN₆O₂

MW 495.02

InChIKey KDSSWWNSJXWTGO-IQIHUESNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.22

logP 4.6638

PSA 101.06

MR 138.336

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 0.52314

PM7_Total_Energy_ev -5586.1728

PM7_Electronic_Energy_ev -48808.43442

PM7_Dipole_Debye 3.389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.6

PM7_LUMO_Energy_ev -1.027

PM7_COSMO_Area_square_ang 513.32

PM7_COSMO_Volue_cubic_ang 595.47

PM7_Electron_Affinity_ev 1.027

PM7_Ionization_Energy_ev 8.6

PM7_Energy_Gap_ev 7.573

PM7_Global_Hardness_ev 3.7865

PM7_Global_Softness_ev 0.264096130991681

PM7_Chemical_Potential_ev -4.8135

PM7_Electronigativity_ev 4.8135

PM7_Back_Donation_Energy_ev -0.946625

PM7_Electrophilicity_ev 3.0595249240723623

OPENEYE_Name 2-[2-[[4-[(8-chloro-7-methyl-2-quinolyl)amino]cyclohexyl]methylamino]pyrimidin-5-yl]-~{N}-(oxetan-3-yl)acetamide

SMILES c1cc(c(c2c1ccc(n2)NC3CCC(CC3)CNc4ncc(cn4)CC(=O)NC5COC5)Cl)C

Canonical_SMILES O=C(Cc1cnc(nc1)NC[C@@H]1CC[C@H](CC1)Nc1ccc2c(n1)c(Cl)c(cc2)C)NC1COC1

InChI 1/C26H31ClN6O2/c1-16-2-5-19-6-9-22(33-25(19)24(16)27)31-20-7-3-17(4-8-20)11-28-26-29-12-18(13-30-26)10-23(34)32-21-14-35-15-21/h2,5-6,9,12-13,17,20-21H,3-4,7-8,10-11,14-15H2,1H3,(H,31,33)(H,32,34)(H,28,29,30)/f/h28,31-32H

InChI_3D 1S/C26H31ClN6O2/c1-16-2-5-19-6-9-22(33-25(19)24(16)27)31-20-7-3-17(4-8-20)11-28-26-29-12-18(13-30-26)10-23(34)32-21-14-35-15-21/h2,5-6,9,12-13,17,20-21H,3-4,7-8,10-11,14-15H2,1H3,(H,31,33)(H,32,34)(H,28,29,30)/t17-,20-

AuxInfo 1/1/N:24,3,15,16,1,2,17,18,4,25,26,5,6,19,20,8,21,9,7,22,23,12,14,11,10,13,35,31,27,28,30,32,29,33,34/E:(3,4)(7,8)(12,13)(14,15)(29,30)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1s2;s3;d5s6;d7;d8s10;s4;;;;;s15;s16;;;s15s16;s17s18;s19s20;s8;s9s14;s21;s5d13;d6s13;s10d12;s12s22;s13s26;s14s23;d14;s19s20;s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;s32;/rC:.8707,-.4993,0;2.6039,-.5053,0;;3.4805,-.0073,0;8.2939,8.0107,0;7.4346,9.5181,0;1.7371,0,0;0,1.0089,0;8.2993,9.0158,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;6.5592,8.0201,0;10.0354,10.0089,0;6.0042,3.8361,0;4.6833,4.961,0;5.3524,3.0708,0;4.0315,4.1957,0;12.4263,12.3743,0;12.0549,11.0099,0;5.6663,4.7773,0;4.3628,3.2467,0;11.5584,11.8778,0;-.8675,1.5063,0;9.1674,9.5123,0;5.6808,6.5273,0;7.4238,7.5079,0;6.5646,9.0251,0;2.6125,1.5125,0;4.3535,1.4968,0;5.689,7.5272,0;10.0394,11.0089,0;10.8994,9.5054,0;12.9228,11.5064,0;.8707,2.5185,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9121,-.2597,0;8.7263,7.7596,0;7.4373,10.0181,0;6.4385,4.0838,0;6.3231,3.4511,0;4.2523,5.2146,0;4.8586,5.4293,0;5.7841,2.8185,0;5.1799,2.6016,0;3.5957,3.9506,0;3.7137,4.5817,0;12.1781,12.8083,0;12.8603,12.6226,0;12.3032,10.5759,0;11.6209,10.7616,0;6.1592,4.861,0;3.8696,3.1645,0;11.3101,12.3118,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;8.9191,9.9464,0;9.4156,9.0783,0;5.1808,6.5314,0;6.1807,6.5231,0;4.7852,1.2445,0;5.2581,7.7808,0;9.6074,11.2606,0;

Duplicates CHEMBL5197691

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197691.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197691.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197691.sdf

Formula	C₂₆H₃₁ClN₆O₂
MW	495.02
InChIKey	KDSSWWNSJXWTGO-IQIHUESNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.22
logP	4.6638
PSA	101.06
MR	138.336
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	0.52314
PM7_Total_Energy_ev	-5586.1728
PM7_Electronic_Energy_ev	-48808.43442
PM7_Dipole_Debye	3.389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.6
PM7_LUMO_Energy_ev	-1.027
PM7_COSMO_Area_square_ang	513.32
PM7_COSMO_Volue_cubic_ang	595.47
PM7_Electron_Affinity_ev	1.027
PM7_Ionization_Energy_ev	8.6
PM7_Energy_Gap_ev	7.573
PM7_Global_Hardness_ev	3.7865
PM7_Global_Softness_ev	0.264096130991681
PM7_Chemical_Potential_ev	-4.8135
PM7_Electronigativity_ev	4.8135
PM7_Back_Donation_Energy_ev	-0.946625
PM7_Electrophilicity_ev	3.0595249240723623
OPENEYE_Name	2-[2-[[4-[(8-chloro-7-methyl-2-quinolyl)amino]cyclohexyl]methylamino]pyrimidin-5-yl]-~{N}-(oxetan-3-yl)acetamide
SMILES	c1cc(c(c2c1ccc(n2)NC3CCC(CC3)CNc4ncc(cn4)CC(=O)NC5COC5)Cl)C
Canonical_SMILES	O=C(Cc1cnc(nc1)NC[C@@H]1CC[C@H](CC1)Nc1ccc2c(n1)c(Cl)c(cc2)C)NC1COC1
InChI	1/C26H31ClN6O2/c1-16-2-5-19-6-9-22(33-25(19)24(16)27)31-20-7-3-17(4-8-20)11-28-26-29-12-18(13-30-26)10-23(34)32-21-14-35-15-21/h2,5-6,9,12-13,17,20-21H,3-4,7-8,10-11,14-15H2,1H3,(H,31,33)(H,32,34)(H,28,29,30)/f/h28,31-32H
InChI_3D	1S/C26H31ClN6O2/c1-16-2-5-19-6-9-22(33-25(19)24(16)27)31-20-7-3-17(4-8-20)11-28-26-29-12-18(13-30-26)10-23(34)32-21-14-35-15-21/h2,5-6,9,12-13,17,20-21H,3-4,7-8,10-11,14-15H2,1H3,(H,31,33)(H,32,34)(H,28,29,30)/t17-,20-
AuxInfo	1/1/N:24,3,15,16,1,2,17,18,4,25,26,5,6,19,20,8,21,9,7,22,23,12,14,11,10,13,35,31,27,28,30,32,29,33,34/E:(3,4)(7,8)(12,13)(14,15)(29,30)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1s2;s3;d5s6;d7;d8s10;s4;;;;;s15;s16;;;s15s16;s17s18;s19s20;s8;s9s14;s21;s5d13;d6s13;s10d12;s12s22;s13s26;s14s23;d14;s19s20;s11;s1;s2;s3;s4;s5;s6;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s24;s24;s24;s25;s25;s26;s26;s30;s31;s32;/rC:.8707,-.4993,0;2.6039,-.5053,0;;3.4805,-.0073,0;8.2939,8.0107,0;7.4346,9.5181,0;1.7371,0,0;0,1.0089,0;8.2993,9.0158,0;1.7414,1.0089,0;.8707,1.5185,0;3.4848,1.0014,0;6.5592,8.0201,0;10.0354,10.0089,0;6.0042,3.8361,0;4.6833,4.961,0;5.3524,3.0708,0;4.0315,4.1957,0;12.4263,12.3743,0;12.0549,11.0099,0;5.6663,4.7773,0;4.3628,3.2467,0;11.5584,11.8778,0;-.8675,1.5063,0;9.1674,9.5123,0;5.6808,6.5273,0;7.4238,7.5079,0;6.5646,9.0251,0;2.6125,1.5125,0;4.3535,1.4968,0;5.689,7.5272,0;10.0394,11.0089,0;10.8994,9.5054,0;12.9228,11.5064,0;.8707,2.5185,0;.8712,-.9993,0;2.6011,-1.0053,0;-.4326,-.2506,0;3.9121,-.2597,0;8.7263,7.7596,0;7.4373,10.0181,0;6.4385,4.0838,0;6.3231,3.4511,0;4.2523,5.2146,0;4.8586,5.4293,0;5.7841,2.8185,0;5.1799,2.6016,0;3.5957,3.9506,0;3.7137,4.5817,0;12.1781,12.8083,0;12.8603,12.6226,0;12.3032,10.5759,0;11.6209,10.7616,0;6.1592,4.861,0;3.8696,3.1645,0;11.3101,12.3118,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;8.9191,9.9464,0;9.4156,9.0783,0;5.1808,6.5314,0;6.1807,6.5231,0;4.7852,1.2445,0;5.2581,7.7808,0;9.6074,11.2606,0;
Duplicates	CHEMBL5197691
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197691.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197691.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197500-0005197749/CHEMBL5197691.sdf