CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111108_p0_t0 (12060)

Formula C₂₅H₃₄N₆O₃

MW 466.58

InChIKey CCDQSDMAALCDMU-KJNIZAQWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 34

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 10

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 2.51

logP 3.7598

PSA 106.61

MR 139.992

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.9933

PM7_Total_Energy_ev -5531.43318

PM7_Electronic_Energy_ev -50318.73823

PM7_Dipole_Debye 4.29891

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.909

PM7_LUMO_Energy_ev -1.584

PM7_COSMO_Area_square_ang 486.72

PM7_COSMO_Volue_cubic_ang 566.84

PM7_Electron_Affinity_ev 1.584

PM7_Ionization_Energy_ev 8.909

PM7_Energy_Gap_ev 7.325

PM7_Global_Hardness_ev 3.6625

PM7_Global_Softness_ev 0.27303754266211605

PM7_Chemical_Potential_ev -5.2465

PM7_Electronigativity_ev 5.2465

PM7_Back_Donation_Energy_ev -0.915625

PM7_Electrophilicity_ev 3.7577832423208193

OPENEYE_Name 4-(cyclohexylmethyl)-~{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)CC5CCCCC5

Canonical_SMILES O=C(N1CCN(CC1)CC1CCCCC1)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O

InChI 1/C25H34N6O3/c32-24-28-22-16-19-15-20(7-8-21(19)27-23(22)29-24)34-14-4-9-26-25(33)31-12-10-30(11-13-31)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H,26,33)(H2,27,28,29,32)/f/h26-27,32H

InChI_3D 1S/C25H34N6O3/c32-24-28-22-16-19-15-20(7-8-21(19)27-23(22)29-24)34-14-4-9-26-25(33)31-12-10-30(11-13-31)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H,26,33)(H2,27,28,29,32)

AuxInfo 1/1/N:12,13,14,23,15,16,2,1,24,19,20,17,18,25,3,7,22,21,4,6,5,8,9,10,11,31,28,26,27,30,29,33,32,34/E:(2,3)(5,6)(10,11)(12,13)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s21;;s23;s23;s8d10;d9s10;s5s9;s11s17s18;s19s20s22;s11s24;d11;s10;s6s25;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;s28;s31;s33;/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;-1.2778,-13.3052,0;-1.6221,-12.3663,0;-.2936,-13.4823,0;-.9755,-11.5967,0;.353,-12.7126,0;.8766,-7.5021,0;-.8582,-7.5045,0;.8781,-8.5072,0;-.8567,-8.5096,0;.0153,-11.7659,0;.0128,-10.0159,0;-.8625,-3.5069,0;-.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;-1.2786,-13.8052,0;-1.7702,-13.3923,0;-2.0547,-12.6169,0;-1.9436,-11.9834,0;.1391,-13.7329,0;-.4658,-13.9517,0;-1.4089,-11.3473,0;-.8061,-11.1262,0;.7871,-12.4646,0;.6734,-13.0964,0;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;.5079,-11.6803,0;-.4872,-10.0166,0;.5128,-10.0152,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.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 CHEMBL111108_p0_t0;CHEMBL1203019_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p0_t0.sdf

Formula	C₂₅H₃₄N₆O₃
MW	466.58
InChIKey	CCDQSDMAALCDMU-KJNIZAQWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	34
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	10
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	2.51
logP	3.7598
PSA	106.61
MR	139.992
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.9933
PM7_Total_Energy_ev	-5531.43318
PM7_Electronic_Energy_ev	-50318.73823
PM7_Dipole_Debye	4.29891
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.909
PM7_LUMO_Energy_ev	-1.584
PM7_COSMO_Area_square_ang	486.72
PM7_COSMO_Volue_cubic_ang	566.84
PM7_Electron_Affinity_ev	1.584
PM7_Ionization_Energy_ev	8.909
PM7_Energy_Gap_ev	7.325
PM7_Global_Hardness_ev	3.6625
PM7_Global_Softness_ev	0.27303754266211605
PM7_Chemical_Potential_ev	-5.2465
PM7_Electronigativity_ev	5.2465
PM7_Back_Donation_Energy_ev	-0.915625
PM7_Electrophilicity_ev	3.7577832423208193
OPENEYE_Name	4-(cyclohexylmethyl)-~{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)CC5CCCCC5
Canonical_SMILES	O=C(N1CCN(CC1)CC1CCCCC1)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O
InChI	1/C25H34N6O3/c32-24-28-22-16-19-15-20(7-8-21(19)27-23(22)29-24)34-14-4-9-26-25(33)31-12-10-30(11-13-31)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H,26,33)(H2,27,28,29,32)/f/h26-27,32H
InChI_3D	1S/C25H34N6O3/c32-24-28-22-16-19-15-20(7-8-21(19)27-23(22)29-24)34-14-4-9-26-25(33)31-12-10-30(11-13-31)17-18-5-2-1-3-6-18/h7-8,15-16,18H,1-6,9-14,17H2,(H,26,33)(H2,27,28,29,32)
AuxInfo	1/1/N:12,13,14,23,15,16,2,1,24,19,20,17,18,25,3,7,22,21,4,6,5,8,9,10,11,31,28,26,27,30,29,33,32,34/E:(2,3)(5,6)(10,11)(12,13)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s21;;s23;s23;s8d10;d9s10;s5s9;s11s17s18;s19s20s22;s11s24;d11;s10;s6s25;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;s28;s31;s33;/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;-1.2778,-13.3052,0;-1.6221,-12.3663,0;-.2936,-13.4823,0;-.9755,-11.5967,0;.353,-12.7126,0;.8766,-7.5021,0;-.8582,-7.5045,0;.8781,-8.5072,0;-.8567,-8.5096,0;.0153,-11.7659,0;.0128,-10.0159,0;-.8625,-3.5069,0;-.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;-1.2786,-13.8052,0;-1.7702,-13.3923,0;-2.0547,-12.6169,0;-1.9436,-11.9834,0;.1391,-13.7329,0;-.4658,-13.9517,0;-1.4089,-11.3473,0;-.8061,-11.1262,0;.7871,-12.4646,0;.6734,-13.0964,0;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;.5079,-11.6803,0;-.4872,-10.0166,0;.5128,-10.0152,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.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	CHEMBL111108_p0_t0;CHEMBL1203019_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111108_p0_t0.sdf