CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110806_p0_t0 (11697)

Formula C₂₆H₃₆N₆O₃

MW 480.61

InChIKey ZUAQLQYRWZWHEQ-PTHHFKQGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 4.1499

PSA 106.61

MR 144.799

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -41.94859

PM7_Total_Energy_ev -5681.3496

PM7_Electronic_Energy_ev -58692.7766

PM7_Dipole_Debye 8.20726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.757

PM7_LUMO_Energy_ev -1.468

PM7_COSMO_Area_square_ang 435.85

PM7_COSMO_Volue_cubic_ang 601.18

PM7_Electron_Affinity_ev 1.468

PM7_Ionization_Energy_ev 8.757

PM7_Energy_Gap_ev 7.289

PM7_Global_Hardness_ev 3.6445

PM7_Global_Softness_ev 0.27438606118809167

PM7_Chemical_Potential_ev -5.1125

PM7_Electronigativity_ev 5.1125

PM7_Back_Donation_Energy_ev -0.911125

PM7_Electrophilicity_ev 3.585904273562903

OPENEYE_Name 4-(2-cyclohexylethyl)-~{N}-[3-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCNC(=O)N4CCN(CC4)CCC5CCCCC5

Canonical_SMILES O=C(N1CCN(CC1)CCC1CCCCC1)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O

InChI 1/C26H36N6O3/c33-25-29-23-18-20-17-21(7-8-22(20)28-24(23)30-25)35-16-4-10-27-26(34)32-14-12-31(13-15-32)11-9-19-5-2-1-3-6-19/h7-8,17-19H,1-6,9-16H2,(H,27,34)(H2,28,29,30,33)/f/h27-28,33H

InChI_3D 1S/C26H36N6O3/c33-25-29-23-18-20-17-21(7-8-22(20)28-24(23)30-25)35-16-4-10-27-26(34)32-14-12-31(13-15-32)11-9-19-5-2-1-3-6-19/h7-8,17-19H,1-6,9-16H2,(H,27,34)(H2,28,29,30,33)

AuxInfo 1/1/N:12,13,14,23,15,16,2,1,22,25,24,19,20,17,18,26,3,7,21,4,6,5,8,9,10,11,32,29,27,28,31,30,34,33,35/E:(2,3)(5,6)(12,13)(14,15)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s21;;s22;s23;s23;s8d10;d9s10;s5s9;s11s17s18;s19s20s24;s11s25;d11;s10;s6s26;s1;s2;s3;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s32;s34;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;.0071,-6.0057,0;-1.2764,-14.3052,0;-1.6206,-13.3663,0;-.2922,-14.4823,0;-.9741,-12.5966,0;.3544,-13.7126,0;.8766,-7.5021,0;-.8582,-7.5045,0;.8781,-8.5072,0;-.8567,-8.5096,0;.0167,-12.7659,0;.0142,-11.0159,0;-.8625,-3.5069,0;.0128,-10.0159,0;-.8611,-4.5069,0;-.8639,-2.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;.0085,-7.0057,0;.0114,-9.0159,0;-.8596,-5.5069,0;.8724,-5.5045,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-1.2772,-14.8052,0;-1.7688,-14.3923,0;-2.0533,-13.6169,0;-1.9422,-12.9834,0;.1405,-14.7329,0;-.4643,-14.9517,0;-1.4075,-12.3473,0;-.8047,-12.1262,0;.7885,-13.4646,0;.6748,-14.0964,0;1.0461,-7.0317,0;1.3692,-7.5877,0;-1.3505,-7.5916,0;-1.029,-7.0346,0;1.3702,-8.4187,0;1.0515,-8.9761,0;-1.0289,-8.9791,0;-1.3491,-8.4226,0;.5093,-12.6803,0;-.4858,-11.0166,0;.5142,-11.0152,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.4872,-10.0166,0;.5128,-10.0152,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;-1.2923,-5.7575,0;6.2735,-.0721,0;

Duplicates CHEMBL110806_p0_t0;CHEMBL1203052_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110806_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110806_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110806_p0_t0.sdf

Formula	C₂₆H₃₆N₆O₃
MW	480.61
InChIKey	ZUAQLQYRWZWHEQ-PTHHFKQGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	4.1499
PSA	106.61
MR	144.799
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-41.94859
PM7_Total_Energy_ev	-5681.3496
PM7_Electronic_Energy_ev	-58692.7766
PM7_Dipole_Debye	8.20726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.757
PM7_LUMO_Energy_ev	-1.468
PM7_COSMO_Area_square_ang	435.85
PM7_COSMO_Volue_cubic_ang	601.18
PM7_Electron_Affinity_ev	1.468
PM7_Ionization_Energy_ev	8.757
PM7_Energy_Gap_ev	7.289
PM7_Global_Hardness_ev	3.6445
PM7_Global_Softness_ev	0.27438606118809167
PM7_Chemical_Potential_ev	-5.1125
PM7_Electronigativity_ev	5.1125
PM7_Back_Donation_Energy_ev	-0.911125
PM7_Electrophilicity_ev	3.585904273562903
OPENEYE_Name	4-(2-cyclohexylethyl)-~{N}-[3-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazine-1-carboxamide
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCNC(=O)N4CCN(CC4)CCC5CCCCC5
Canonical_SMILES	O=C(N1CCN(CC1)CCC1CCCCC1)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O
InChI	1/C26H36N6O3/c33-25-29-23-18-20-17-21(7-8-22(20)28-24(23)30-25)35-16-4-10-27-26(34)32-14-12-31(13-15-32)11-9-19-5-2-1-3-6-19/h7-8,17-19H,1-6,9-16H2,(H,27,34)(H2,28,29,30,33)/f/h27-28,33H
InChI_3D	1S/C26H36N6O3/c33-25-29-23-18-20-17-21(7-8-22(20)28-24(23)30-25)35-16-4-10-27-26(34)32-14-12-31(13-15-32)11-9-19-5-2-1-3-6-19/h7-8,17-19H,1-6,9-16H2,(H,27,34)(H2,28,29,30,33)
AuxInfo	1/1/N:12,13,14,23,15,16,2,1,22,25,24,19,20,17,18,26,3,7,21,4,6,5,8,9,10,11,32,29,27,28,31,30,34,33,35/E:(2,3)(5,6)(12,13)(14,15)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s21;;s22;s23;s23;s8d10;d9s10;s5s9;s11s17s18;s19s20s24;s11s25;d11;s10;s6s26;s1;s2;s3;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s32;s34;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;.0071,-6.0057,0;-1.2764,-14.3052,0;-1.6206,-13.3663,0;-.2922,-14.4823,0;-.9741,-12.5966,0;.3544,-13.7126,0;.8766,-7.5021,0;-.8582,-7.5045,0;.8781,-8.5072,0;-.8567,-8.5096,0;.0167,-12.7659,0;.0142,-11.0159,0;-.8625,-3.5069,0;.0128,-10.0159,0;-.8611,-4.5069,0;-.8639,-2.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;.0085,-7.0057,0;.0114,-9.0159,0;-.8596,-5.5069,0;.8724,-5.5045,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-1.2772,-14.8052,0;-1.7688,-14.3923,0;-2.0533,-13.6169,0;-1.9422,-12.9834,0;.1405,-14.7329,0;-.4643,-14.9517,0;-1.4075,-12.3473,0;-.8047,-12.1262,0;.7885,-13.4646,0;.6748,-14.0964,0;1.0461,-7.0317,0;1.3692,-7.5877,0;-1.3505,-7.5916,0;-1.029,-7.0346,0;1.3702,-8.4187,0;1.0515,-8.9761,0;-1.0289,-8.9791,0;-1.3491,-8.4226,0;.5093,-12.6803,0;-.4858,-11.0166,0;.5142,-11.0152,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.4872,-10.0166,0;.5128,-10.0152,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;-1.2923,-5.7575,0;6.2735,-.0721,0;
Duplicates	CHEMBL110806_p0_t0;CHEMBL1203052_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110806_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110806_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110806_p0_t0.sdf