CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111528_p7_t0 (12567)

Formula C₂₄H₃₃N₆O₃

MW 453.56

InChIKey WXCXTUIEMZXYAL-GGRGDWHKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.29

logP 3.7264

PSA 107.81

MR 136.148

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 94.62716

PM7_Total_Energy_ev -5389.0943

PM7_Electronic_Energy_ev -54910.30848

PM7_Dipole_Debye 12.2408

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.494

PM7_LUMO_Energy_ev -3.997

PM7_COSMO_Area_square_ang 395.61

PM7_COSMO_Volue_cubic_ang 558.02

PM7_Electron_Affinity_ev 3.997

PM7_Ionization_Energy_ev 11.494

PM7_Energy_Gap_ev 7.497

PM7_Global_Hardness_ev 3.7485

PM7_Global_Softness_ev 0.2667733760170735

PM7_Chemical_Potential_ev -7.7455

PM7_Electronigativity_ev 7.7455

PM7_Back_Donation_Energy_ev -0.937125

PM7_Electrophilicity_ev 8.002236928104574

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

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCNC(=O)N4CCC(CC4)[NH+]5CCCCC5

Canonical_SMILES O=C(N1CCC(CC1)[NH+]1CCCCC1)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O

InChI 1/C24H32N6O3/c31-23-27-21-16-17-15-19(5-6-20(17)26-22(21)28-23)33-14-4-9-25-24(32)30-12-7-18(8-13-30)29-10-2-1-3-11-29/h5-6,15-16,18H,1-4,7-14H2,(H,25,32)(H2,26,27,28,31)/p+1/fC24H33N6O3/h25-26,29,31H/q+1

InChI_3D 1S/C24H32N6O3/c31-23-27-21-16-17-15-19(5-6-20(17)26-22(21)28-23)33-14-4-9-25-24(32)30-12-7-18(8-13-30)29-10-2-1-3-11-29/h5-6,15-16,18H,1-4,7-14H2,(H,25,32)(H2,26,27,28,31)/p+1

AuxInfo 1/1/N:12,13,14,22,2,1,15,16,23,17,18,19,20,24,3,7,4,21,6,5,8,9,10,11,30,27,25,26,29,28,32,31,33/E:(2,3)(7,8)(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s12;s12;;;s13;s14;s15;s16;s15s16;;s22;s22;s8d10;d9s10;s5s9;s11s19s20;s17s18s21;s11s23;d11;s10;s6s24;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;s27;s30;s32;s29;/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;1.1338,-12.3666,0;.2671,-11.8677,0;2.0021,-11.8704,0;-.8568,-8.5198,0;.8782,-8.5174,0;.2686,-10.8625,0;2.0036,-10.8652,0;-.8583,-7.5146,0;.8767,-7.5122,0;.0114,-9.0161,0;-.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;1.1369,-10.3562,0;-.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;1.4543,-12.7504,0;.8122,-12.7494,0;.0963,-12.3377,0;-.2253,-11.7807,0;2.4947,-11.7848,0;2.1715,-12.3408,0;-1.0263,-8.9902,0;-1.3494,-8.4342,0;1.3705,-8.4303,0;1.0489,-8.9873,0;-.2238,-10.9496,0;.0965,-10.3931,0;2.1772,-10.3963,0;2.4957,-10.9537,0;-1.3504,-7.6031,0;-1.0318,-7.0457,0;1.0489,-7.0427,0;1.3691,-7.5993,0;-.3091,-9.3999,0;-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;1.4596,-9.9743,0;

Duplicates CHEMBL111528_p7_t0;CHEMBL1203072_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111528_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111528_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111528_p7_t0.sdf

Formula	C₂₄H₃₃N₆O₃
MW	453.56
InChIKey	WXCXTUIEMZXYAL-GGRGDWHKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.29
logP	3.7264
PSA	107.81
MR	136.148
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	94.62716
PM7_Total_Energy_ev	-5389.0943
PM7_Electronic_Energy_ev	-54910.30848
PM7_Dipole_Debye	12.2408
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.494
PM7_LUMO_Energy_ev	-3.997
PM7_COSMO_Area_square_ang	395.61
PM7_COSMO_Volue_cubic_ang	558.02
PM7_Electron_Affinity_ev	3.997
PM7_Ionization_Energy_ev	11.494
PM7_Energy_Gap_ev	7.497
PM7_Global_Hardness_ev	3.7485
PM7_Global_Softness_ev	0.2667733760170735
PM7_Chemical_Potential_ev	-7.7455
PM7_Electronigativity_ev	7.7455
PM7_Back_Donation_Energy_ev	-0.937125
PM7_Electrophilicity_ev	8.002236928104574
OPENEYE_Name	~{N}-[3-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]propyl]-4-piperidin-1-ium-1-yl-piperidine-1-carboxamide
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCNC(=O)N4CCC(CC4)[NH+]5CCCCC5
Canonical_SMILES	O=C(N1CCC(CC1)[NH+]1CCCCC1)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O
InChI	1/C24H32N6O3/c31-23-27-21-16-17-15-19(5-6-20(17)26-22(21)28-23)33-14-4-9-25-24(32)30-12-7-18(8-13-30)29-10-2-1-3-11-29/h5-6,15-16,18H,1-4,7-14H2,(H,25,32)(H2,26,27,28,31)/p+1/fC24H33N6O3/h25-26,29,31H/q+1
InChI_3D	1S/C24H32N6O3/c31-23-27-21-16-17-15-19(5-6-20(17)26-22(21)28-23)33-14-4-9-25-24(32)30-12-7-18(8-13-30)29-10-2-1-3-11-29/h5-6,15-16,18H,1-4,7-14H2,(H,25,32)(H2,26,27,28,31)/p+1
AuxInfo	1/1/N:12,13,14,22,2,1,15,16,23,17,18,19,20,24,3,7,4,21,6,5,8,9,10,11,30,27,25,26,29,28,32,31,33/E:(2,3)(7,8)(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s12;s12;;;s13;s14;s15;s16;s15s16;;s22;s22;s8d10;d9s10;s5s9;s11s19s20;s17s18s21;s11s23;d11;s10;s6s24;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;s27;s30;s32;s29;/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;1.1338,-12.3666,0;.2671,-11.8677,0;2.0021,-11.8704,0;-.8568,-8.5198,0;.8782,-8.5174,0;.2686,-10.8625,0;2.0036,-10.8652,0;-.8583,-7.5146,0;.8767,-7.5122,0;.0114,-9.0161,0;-.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;1.1369,-10.3562,0;-.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;1.4543,-12.7504,0;.8122,-12.7494,0;.0963,-12.3377,0;-.2253,-11.7807,0;2.4947,-11.7848,0;2.1715,-12.3408,0;-1.0263,-8.9902,0;-1.3494,-8.4342,0;1.3705,-8.4303,0;1.0489,-8.9873,0;-.2238,-10.9496,0;.0965,-10.3931,0;2.1772,-10.3963,0;2.4957,-10.9537,0;-1.3504,-7.6031,0;-1.0318,-7.0457,0;1.0489,-7.0427,0;1.3691,-7.5993,0;-.3091,-9.3999,0;-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;1.4596,-9.9743,0;
Duplicates	CHEMBL111528_p7_t0;CHEMBL1203072_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111528_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111528_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111528_p7_t0.sdf