CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111528_p0_t1 (12566)

Formula C₂₄H₃₃N₆O₃

MW 453.56

InChIKey WXCXTUIEMZXYAL-OGIVFBKRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.44

logP 3.3141

PSA 107.55

MR 136.951

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.20567

PM7_Total_Energy_ev -5390.66648

PM7_Electronic_Energy_ev -54374.36556

PM7_Dipole_Debye 11.78358

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.507

PM7_LUMO_Energy_ev -3.92

PM7_COSMO_Area_square_ang 403.52

PM7_COSMO_Volue_cubic_ang 545.15

PM7_Electron_Affinity_ev 3.92

PM7_Ionization_Energy_ev 11.507

PM7_Energy_Gap_ev 7.587

PM7_Global_Hardness_ev 3.7935

PM7_Global_Softness_ev 0.26360880453407143

PM7_Chemical_Potential_ev -7.7135

PM7_Electronigativity_ev 7.7135

PM7_Back_Donation_Energy_ev -0.948375

PM7_Electrophilicity_ev 7.8421091669961775

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

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCNC(=O)N4CCC(CC4)[NH+]5CCCCC5

Canonical_SMILES O=C(N1CCC(CC1)[NH+]1CCCCC1)NCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1

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/h25,27-29H/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:12,13,14,22,2,1,15,16,23,19,20,17,18,24,4,3,5,21,8,6,7,9,10,11,29,25,26,27,30,28,31,32,33/E:(2,3)(7,8)(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;;;s15;s16;s13;s14;s15s16;;s22;s22;d6s9;s7s10;s9s10;s11s17s18;s11s23;s19s20s21;d10;d11;s8s24;s1;s2;s3;s4;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;s26;s27;s29;s30;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-4.3229,-1.5068,0;-9.2621,-5.6703,0;-9.2649,-4.6703,0;-8.3975,-6.1729,0;-6.9314,-2.0195,0;-6.0595,-3.5196,0;-6.0623,-1.5144,0;-5.1905,-3.0145,0;-8.3944,-4.1677,0;-7.5269,-5.6703,0;-6.9256,-3.0196,0;-2.5966,.4982,0;-3.4612,-.0043,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-5.1875,-2.0093,0;-4.3258,-.5068,0;-7.521,-4.6652,0;6.0234,.5007,0;-3.4554,-2.0043,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-9.4335,-6.14,0;-9.7545,-5.5839,0;-9.7572,-4.758,0;-9.4364,-4.2006,0;-8.0765,-6.5562,0;-8.7196,-6.5552,0;-7.4234,-2.1087,0;-7.1042,-1.5504,0;-5.7374,-3.902,0;-6.3806,-3.9029,0;-6.3856,-1.133,0;-5.7435,-1.1292,0;-4.698,-2.9281,0;-5.019,-3.4841,0;-8.7165,-3.7853,0;-8.0745,-3.7834,0;-7.0342,-5.5854,0;-7.3569,-6.1405,0;-7.4183,-2.9346,0;-2.8479,.9305,0;-2.3454,.0659,0;-3.2099,-.4366,0;-3.7124,.428,0;-1.9833,1.433,0;-1.4808,.5684,0;4.586,1.792,0;4.585,-.7898,0;-4.7595,-.2581,0;-7.0287,-4.753,0;

Duplicates CHEMBL111528_p0_t1;CHEMBL111528_p7_t1;CHEMBL1203072_m2_p0_t1;CHEMBL1203072_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111528_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111528_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111528_p0_t1.sdf

Formula	C₂₄H₃₃N₆O₃
MW	453.56
InChIKey	WXCXTUIEMZXYAL-OGIVFBKRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.44
logP	3.3141
PSA	107.55
MR	136.951
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.20567
PM7_Total_Energy_ev	-5390.66648
PM7_Electronic_Energy_ev	-54374.36556
PM7_Dipole_Debye	11.78358
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.507
PM7_LUMO_Energy_ev	-3.92
PM7_COSMO_Area_square_ang	403.52
PM7_COSMO_Volue_cubic_ang	545.15
PM7_Electron_Affinity_ev	3.92
PM7_Ionization_Energy_ev	11.507
PM7_Energy_Gap_ev	7.587
PM7_Global_Hardness_ev	3.7935
PM7_Global_Softness_ev	0.26360880453407143
PM7_Chemical_Potential_ev	-7.7135
PM7_Electronigativity_ev	7.7135
PM7_Back_Donation_Energy_ev	-0.948375
PM7_Electrophilicity_ev	7.8421091669961775
OPENEYE_Name	~{N}-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]-4-piperidin-1-ium-1-yl-piperidine-1-carboxamide
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCNC(=O)N4CCC(CC4)[NH+]5CCCCC5
Canonical_SMILES	O=C(N1CCC(CC1)[NH+]1CCCCC1)NCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1
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/h25,27-29H/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:12,13,14,22,2,1,15,16,23,19,20,17,18,24,4,3,5,21,8,6,7,9,10,11,29,25,26,27,30,28,31,32,33/E:(2,3)(7,8)(10,11)(12,13)/F:m/E:m/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;;;s15;s16;s13;s14;s15s16;;s22;s22;d6s9;s7s10;s9s10;s11s17s18;s11s23;s19s20s21;d10;d11;s8s24;s1;s2;s3;s4;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;s26;s27;s29;s30;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-4.3229,-1.5068,0;-9.2621,-5.6703,0;-9.2649,-4.6703,0;-8.3975,-6.1729,0;-6.9314,-2.0195,0;-6.0595,-3.5196,0;-6.0623,-1.5144,0;-5.1905,-3.0145,0;-8.3944,-4.1677,0;-7.5269,-5.6703,0;-6.9256,-3.0196,0;-2.5966,.4982,0;-3.4612,-.0043,0;-1.732,1.0007,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-5.1875,-2.0093,0;-4.3258,-.5068,0;-7.521,-4.6652,0;6.0234,.5007,0;-3.4554,-2.0043,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-9.4335,-6.14,0;-9.7545,-5.5839,0;-9.7572,-4.758,0;-9.4364,-4.2006,0;-8.0765,-6.5562,0;-8.7196,-6.5552,0;-7.4234,-2.1087,0;-7.1042,-1.5504,0;-5.7374,-3.902,0;-6.3806,-3.9029,0;-6.3856,-1.133,0;-5.7435,-1.1292,0;-4.698,-2.9281,0;-5.019,-3.4841,0;-8.7165,-3.7853,0;-8.0745,-3.7834,0;-7.0342,-5.5854,0;-7.3569,-6.1405,0;-7.4183,-2.9346,0;-2.8479,.9305,0;-2.3454,.0659,0;-3.2099,-.4366,0;-3.7124,.428,0;-1.9833,1.433,0;-1.4808,.5684,0;4.586,1.792,0;4.585,-.7898,0;-4.7595,-.2581,0;-7.0287,-4.753,0;
Duplicates	CHEMBL111528_p0_t1;CHEMBL111528_p7_t1;CHEMBL1203072_m2_p0_t1;CHEMBL1203072_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111528_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111528_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111528_p0_t1.sdf