CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110806_p0_t1 (11698)

Formula C₂₆H₃₇N₆O₃

MW 481.62

InChIKey ZUAQLQYRWZWHEQ-BCCYASNFNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

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 3.15

logP 3.9518

PSA 107.55

MR 146.565

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.26561

PM7_Total_Energy_ev -5690.33891

PM7_Electronic_Energy_ev -59596.51365

PM7_Dipole_Debye 14.56692

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.215

PM7_LUMO_Energy_ev -3.722

PM7_COSMO_Area_square_ang 436.87

PM7_COSMO_Volue_cubic_ang 600.71

PM7_Electron_Affinity_ev 3.722

PM7_Ionization_Energy_ev 11.215

PM7_Energy_Gap_ev 7.493

PM7_Global_Hardness_ev 3.7465

PM7_Global_Softness_ev 0.2669157880688643

PM7_Chemical_Potential_ev -7.4685

PM7_Electronigativity_ev 7.4685

PM7_Back_Donation_Energy_ev -0.936625

PM7_Electrophilicity_ev 7.444080108100894

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

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCNC(=O)N4CC[NH+](CC4)CCC5CCCCC5

Canonical_SMILES O=C(N1CC[NH+](CC1)CCC1CCCCC1)NCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1

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)/p+1/fC26H37N6O3/h27,29-31H/q+1

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)/p+1

AuxInfo 1/1/N:12,13,14,23,15,16,2,1,22,24,25,19,20,17,18,26,4,3,21,5,8,6,7,9,10,11,31,27,28,29,32,30,33,34,35/E:(2,3)(5,6)(12,13)(14,15)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s21;;s23;s22;s23;d6s9;s7s10;s9s10;s11s17s18;s11s24;s19s20s25;d10;d11;s8s26;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;s25;s25;s26;s26;s28;s29;s31;s32;/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;-10.1823,-8.2656,0;-10.1881,-7.2656,0;-9.3163,-8.7657,0;-9.319,-6.7605,0;-8.4472,-8.2606,0;-5.1818,-3.0093,0;-6.0535,-1.5094,0;-6.0508,-3.5144,0;-6.9225,-2.0145,0;-8.4441,-7.2554,0;-7.8535,-5.6081,0;-2.5966,.4982,0;-3.4612,-.0043,0;-7.516,-4.6668,0;-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;-6.9254,-3.0195,0;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;-10.3524,-8.7358,0;-10.675,-8.1807,0;-10.68,-7.3548,0;-10.3609,-6.7964,0;-8.9942,-9.1481,0;-9.6373,-9.149,0;-9.6422,-6.379,0;-9.0002,-6.3753,0;-7.9547,-8.1743,0;-8.2758,-8.7303,0;-4.6898,-2.9201,0;-5.009,-3.4785,0;-6.3757,-1.127,0;-5.7325,-1.1261,0;-5.7275,-3.8958,0;-6.3696,-3.8995,0;-7.415,-2.1008,0;-7.094,-1.5448,0;-7.9516,-7.3418,0;-8.3242,-5.4394,0;-7.3828,-5.7769,0;-2.8479,.9305,0;-2.3454,.0659,0;-3.2099,-.4366,0;-3.7124,.428,0;-7.9867,-4.498,0;-7.0454,-4.8355,0;-1.9833,1.433,0;-1.4808,.5684,0;4.586,1.792,0;4.585,-.7898,0;-4.7595,-.2581,0;-7.4179,-2.9331,0;

Duplicates CHEMBL110806_p0_t1;CHEMBL110806_p7_t1;CHEMBL1203052_m2_p0_t1;CHEMBL1203052_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110806_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110806_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110806_p0_t1.sdf

Formula	C₂₆H₃₇N₆O₃
MW	481.62
InChIKey	ZUAQLQYRWZWHEQ-BCCYASNFNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
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	3.15
logP	3.9518
PSA	107.55
MR	146.565
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.26561
PM7_Total_Energy_ev	-5690.33891
PM7_Electronic_Energy_ev	-59596.51365
PM7_Dipole_Debye	14.56692
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.215
PM7_LUMO_Energy_ev	-3.722
PM7_COSMO_Area_square_ang	436.87
PM7_COSMO_Volue_cubic_ang	600.71
PM7_Electron_Affinity_ev	3.722
PM7_Ionization_Energy_ev	11.215
PM7_Energy_Gap_ev	7.493
PM7_Global_Hardness_ev	3.7465
PM7_Global_Softness_ev	0.2669157880688643
PM7_Chemical_Potential_ev	-7.4685
PM7_Electronigativity_ev	7.4685
PM7_Back_Donation_Energy_ev	-0.936625
PM7_Electrophilicity_ev	7.444080108100894
OPENEYE_Name	4-(2-cyclohexylethyl)-~{N}-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazin-4-ium-1-carboxamide
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCNC(=O)N4CC[NH+](CC4)CCC5CCCCC5
Canonical_SMILES	O=C(N1CC[NH+](CC1)CCC1CCCCC1)NCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1
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)/p+1/fC26H37N6O3/h27,29-31H/q+1
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)/p+1
AuxInfo	1/1/N:12,13,14,23,15,16,2,1,22,24,25,19,20,17,18,26,4,3,21,5,8,6,7,9,10,11,31,27,28,29,32,30,33,34,35/E:(2,3)(5,6)(12,13)(14,15)/F:m/E:m/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s12;s12;s13;s14;;;s17;s18;s15s16;s21;;s23;s22;s23;d6s9;s7s10;s9s10;s11s17s18;s11s24;s19s20s25;d10;d11;s8s26;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;s25;s25;s26;s26;s28;s29;s31;s32;/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;-10.1823,-8.2656,0;-10.1881,-7.2656,0;-9.3163,-8.7657,0;-9.319,-6.7605,0;-8.4472,-8.2606,0;-5.1818,-3.0093,0;-6.0535,-1.5094,0;-6.0508,-3.5144,0;-6.9225,-2.0145,0;-8.4441,-7.2554,0;-7.8535,-5.6081,0;-2.5966,.4982,0;-3.4612,-.0043,0;-7.516,-4.6668,0;-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;-6.9254,-3.0195,0;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;-10.3524,-8.7358,0;-10.675,-8.1807,0;-10.68,-7.3548,0;-10.3609,-6.7964,0;-8.9942,-9.1481,0;-9.6373,-9.149,0;-9.6422,-6.379,0;-9.0002,-6.3753,0;-7.9547,-8.1743,0;-8.2758,-8.7303,0;-4.6898,-2.9201,0;-5.009,-3.4785,0;-6.3757,-1.127,0;-5.7325,-1.1261,0;-5.7275,-3.8958,0;-6.3696,-3.8995,0;-7.415,-2.1008,0;-7.094,-1.5448,0;-7.9516,-7.3418,0;-8.3242,-5.4394,0;-7.3828,-5.7769,0;-2.8479,.9305,0;-2.3454,.0659,0;-3.2099,-.4366,0;-3.7124,.428,0;-7.9867,-4.498,0;-7.0454,-4.8355,0;-1.9833,1.433,0;-1.4808,.5684,0;4.586,1.792,0;4.585,-.7898,0;-4.7595,-.2581,0;-7.4179,-2.9331,0;
Duplicates	CHEMBL110806_p0_t1;CHEMBL110806_p7_t1;CHEMBL1203052_m2_p0_t1;CHEMBL1203052_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110806_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110806_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110806_p0_t1.sdf