CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186598_s0 (2528454)

Formula C₂₆H₃₁ClN₆O₃

MW 511.02

InChIKey KOARQGOVIZFIQY-IQIHUESNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 67

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 71

Rotat_Bonds 10

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 9

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.61

logP 4.1547

PSA 121.29

MR 139.498

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -37.70241

PM7_Total_Energy_ev -5881.24734

PM7_Electronic_Energy_ev -52244.90433

PM7_Dipole_Debye 0.74675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.568

PM7_LUMO_Energy_ev -1.003

PM7_COSMO_Area_square_ang 517.92

PM7_COSMO_Volue_cubic_ang 602.94

PM7_Electron_Affinity_ev 1.003

PM7_Ionization_Energy_ev 8.568

PM7_Energy_Gap_ev 7.565

PM7_Global_Hardness_ev 3.7825

PM7_Global_Softness_ev 0.26437541308658297

PM7_Chemical_Potential_ev -4.7855

PM7_Electronigativity_ev 4.7855

PM7_Back_Donation_Energy_ev -0.945625

PM7_Electrophilicity_ev 3.0272320224719103

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

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

Canonical_SMILES O[C@@H](c1cnc(nc1)NC[C@@H]1CC[C@@H](CC1)Nc1ccc2c(n1)c(Cl)c(cc2)C)C(=O)NC1COC1

InChI 1/C26H31ClN6O3/c1-15-2-5-17-6-9-21(33-23(17)22(15)27)31-19-7-3-16(4-8-19)10-28-26-29-11-18(12-30-26)24(34)25(35)32-20-13-36-14-20/h2,5-6,9,11-12,16,19-20,24,34H,3-4,7-8,10,13-14H2,1H3,(H,31,33)(H,32,35)(H,28,29,30)/f/h28,31-32H

InChI_3D 1S/C26H31ClN6O3/c1-15-2-5-17-6-9-21(33-23(17)22(15)27)31-19-7-3-16(4-8-19)10-28-26-29-11-18(12-30-26)24(34)25(35)32-20-13-36-14-20/h2,5-6,9,11-12,16,19-20,24,34H,3-4,7-8,10,13-14H2,1H3,(H,31,33)(H,32,35)(H,28,29,30)/t16-,19+,24-/m0/s1

AuxInfo 1/1/N:24,3,15,16,1,2,17,18,4,25,5,6,19,20,8,21,7,9,22,23,12,11,10,26,14,13,36,31,27,28,30,32,29,35,33,34/E:(3,4)(7,8)(11,12)(13,14)(29,30)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1s2;s3;d5s6;d7;d8s10;s4;;;;;s15;s16;;;s15s16;s17s18;s19s20;s8;s21;s9s14;s5d13;d6s13;s10d12;s12s22;s13s25;s14s23;d14;s19s20;s26;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;s30;s31;s32;s35;/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;10.6864,10.3813,0;6.0042,3.8361,0;4.6833,4.961,0;5.3524,3.0708,0;4.0315,4.1957,0;13.0773,12.7467,0;12.7059,11.3823,0;5.6663,4.7773,0;4.3628,3.2467,0;12.2094,12.2502,0;-.8675,1.5063,0;5.6808,6.5273,0;9.8184,9.8847,0;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;10.6904,11.3813,0;11.5504,9.8778,0;13.5738,11.8788,0;9.3218,10.7528,0;.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;12.8291,13.1807,0;13.5114,12.995,0;12.9542,10.9483,0;12.2719,11.134,0;6.1592,4.861,0;3.8696,3.1645,0;11.9611,12.6842,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;5.1808,6.5314,0;6.1807,6.5231,0;10.0666,9.4507,0;4.7852,1.2445,0;5.2581,7.7808,0;10.2584,11.633,0;8.8218,10.7548,0;

Duplicates CHEMBL5186598_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186598_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186598_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186598_s0.sdf

Formula	C₂₆H₃₁ClN₆O₃
MW	511.02
InChIKey	KOARQGOVIZFIQY-IQIHUESNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	67
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	71
Rotat_Bonds	10
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	9
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.61
logP	4.1547
PSA	121.29
MR	139.498
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-37.70241
PM7_Total_Energy_ev	-5881.24734
PM7_Electronic_Energy_ev	-52244.90433
PM7_Dipole_Debye	0.74675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.568
PM7_LUMO_Energy_ev	-1.003
PM7_COSMO_Area_square_ang	517.92
PM7_COSMO_Volue_cubic_ang	602.94
PM7_Electron_Affinity_ev	1.003
PM7_Ionization_Energy_ev	8.568
PM7_Energy_Gap_ev	7.565
PM7_Global_Hardness_ev	3.7825
PM7_Global_Softness_ev	0.26437541308658297
PM7_Chemical_Potential_ev	-4.7855
PM7_Electronigativity_ev	4.7855
PM7_Back_Donation_Energy_ev	-0.945625
PM7_Electrophilicity_ev	3.0272320224719103
OPENEYE_Name	(2~{S})-2-[2-[[4-[(8-chloro-7-methyl-2-quinolyl)amino]cyclohexyl]methylamino]pyrimidin-5-yl]-2-hydroxy-~{N}-(oxetan-3-yl)acetamide
SMILES	c1cc(c(c2c1ccc(n2)NC3CCC(CC3)CNc4ncc(cn4)C(C(=O)NC5COC5)O)Cl)C
Canonical_SMILES	O[C@@H](c1cnc(nc1)NC[C@@H]1CC[C@@H](CC1)Nc1ccc2c(n1)c(Cl)c(cc2)C)C(=O)NC1COC1
InChI	1/C26H31ClN6O3/c1-15-2-5-17-6-9-21(33-23(17)22(15)27)31-19-7-3-16(4-8-19)10-28-26-29-11-18(12-30-26)24(34)25(35)32-20-13-36-14-20/h2,5-6,9,11-12,16,19-20,24,34H,3-4,7-8,10,13-14H2,1H3,(H,31,33)(H,32,35)(H,28,29,30)/f/h28,31-32H
InChI_3D	1S/C26H31ClN6O3/c1-15-2-5-17-6-9-21(33-23(17)22(15)27)31-19-7-3-16(4-8-19)10-28-26-29-11-18(12-30-26)24(34)25(35)32-20-13-36-14-20/h2,5-6,9,11-12,16,19-20,24,34H,3-4,7-8,10,13-14H2,1H3,(H,31,33)(H,32,35)(H,28,29,30)/t16-,19+,24-/m0/s1
AuxInfo	1/1/N:24,3,15,16,1,2,17,18,4,25,5,6,19,20,8,21,7,9,22,23,12,11,10,26,14,13,36,31,27,28,30,32,29,35,33,34/E:(3,4)(7,8)(11,12)(13,14)(29,30)/F:m/E:m/rA:67cCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOClHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;d2;;;s1s2;s3;d5s6;d7;d8s10;s4;;;;;s15;s16;;;s15s16;s17s18;s19s20;s8;s21;s9s14;s5d13;d6s13;s10d12;s12s22;s13s25;s14s23;d14;s19s20;s26;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;s30;s31;s32;s35;/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;10.6864,10.3813,0;6.0042,3.8361,0;4.6833,4.961,0;5.3524,3.0708,0;4.0315,4.1957,0;13.0773,12.7467,0;12.7059,11.3823,0;5.6663,4.7773,0;4.3628,3.2467,0;12.2094,12.2502,0;-.8675,1.5063,0;5.6808,6.5273,0;9.8184,9.8847,0;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;10.6904,11.3813,0;11.5504,9.8778,0;13.5738,11.8788,0;9.3218,10.7528,0;.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;12.8291,13.1807,0;13.5114,12.995,0;12.9542,10.9483,0;12.2719,11.134,0;6.1592,4.861,0;3.8696,3.1645,0;11.9611,12.6842,0;-1.1162,1.0726,0;-.6188,1.9401,0;-1.3013,1.755,0;5.1808,6.5314,0;6.1807,6.5231,0;10.0666,9.4507,0;4.7852,1.2445,0;5.2581,7.7808,0;10.2584,11.633,0;8.8218,10.7548,0;
Duplicates	CHEMBL5186598_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186598_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186598_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186598_s0.sdf