CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111436_p7_t0 (12458)

Formula C₂₆H₃₇N₈O₂

MW 493.63

InChIKey CYWUPLTWMSITIM-YAFZPVSNNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 73

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 77

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 4.29

logP 4.4301

PSA 119.07

MR 145.184

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 193.05023

PM7_Total_Energy_ev -5764.02937

PM7_Electronic_Energy_ev -61009.90921

PM7_Dipole_Debye 6.03825

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.621

PM7_LUMO_Energy_ev -4.2

PM7_COSMO_Area_square_ang 453.33

PM7_COSMO_Volue_cubic_ang 622.19

PM7_Electron_Affinity_ev 4.2

PM7_Ionization_Energy_ev 11.621

PM7_Energy_Gap_ev 7.421

PM7_Global_Hardness_ev 3.7105

PM7_Global_Softness_ev 0.2695054574855141

PM7_Chemical_Potential_ev -7.9105

PM7_Electronigativity_ev 7.9105

PM7_Back_Donation_Energy_ev -0.927625

PM7_Electrophilicity_ev 8.432288135022235

OPENEYE_Name 7-[4-[1-[1-(2-ethylbutyl)piperidin-1-ium-4-yl]tetrazol-5-yl]butoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCCc4nnnn4C5CC[NH+](CC5)CC(CC)CC

Canonical_SMILES CCC(C[N@@H+]1CC[C@H](CC1)n1nnnc1CCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)CC

InChI 1/C26H36N8O2/c1-3-18(4-2)17-33-12-10-20(11-13-33)34-24(30-31-32-34)7-5-6-14-36-21-8-9-22-19(15-21)16-23-25(27-22)29-26(35)28-23/h8-9,15-16,18,20H,3-7,10-14,17H2,1-2H3,(H2,27,28,29,35)/p+1/fC26H37N8O2/h27,33,35H/q+1

InChI_3D 1S/C26H36N8O2/c1-3-18(4-2)17-33-12-10-20(11-13-33)34-24(30-31-32-34)7-5-6-14-36-21-8-9-22-19(15-21)16-23-25(27-22)29-26(35)28-23/h8-9,15-16,18,20H,3-7,10-14,17H2,1-2H3,(H2,27,28,29,35)/p+1

AuxInfo 1/1/N:17,18,20,21,22,23,19,2,1,12,13,14,15,25,3,8,24,26,4,16,6,5,9,7,10,11,33,30,31,27,28,29,34,32,35,36/E:(1,2)(3,4)(10,11)(12,13)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;;;s7;s17;s18;s19;s22;;s23;s20s21s24;d7;s27;d28;s9d11;d10s11;s7s16s29;s5s10;s14s15s24;s11;s6s25;s1;s2;s3;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s33;s35;s34;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-5.199,.9869,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-3.6304,3.0228,0;-5.3484,3.2653,0;-3.4899,4.0181,0;-5.2079,4.2607,0;-4.559,2.6514,0;-4.1225,7.4662,0;-1.2984,7.3109,0;-4.3323,.4881,0;-3.4553,6.7214,0;-2.0433,6.6437,0;-3.4655,-.0106,0;-2.5988,-.5094,0;-3.533,5.3093,0;-1.732,-1.0082,0;-2.7881,5.9765,0;-6.1107,.5761,0;-6.7822,1.3191,0;-6.2851,2.1886,0;4.4307,-1.3199,0;4.4313,.3108,0;-5.3019,1.9821,0;2.6012,.5067,0;-4.2779,4.6421,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-3.5277,2.5334,0;-3.1307,3.0394,0;-5.824,3.4197,0;-5.5826,2.8236,0;-3.0148,3.8623,0;-3.2532,4.4585,0;-5.3134,4.7494,0;-5.7075,4.2425,0;-4.2947,2.227,0;-4.495,7.1326,0;-3.7501,7.7998,0;-4.4561,7.8387,0;-1.632,7.6833,0;-.9648,6.9384,0;-.9259,7.6445,0;-4.5816,.0548,0;-4.0829,.9215,0;-3.0829,7.055,0;-3.8278,6.3878,0;-1.7097,6.2712,0;-2.3768,7.0161,0;-3.7149,-.444,0;-3.2161,.4227,0;-2.8482,-.9428,0;-2.3494,-.076,0;-3.8666,5.6817,0;-3.1994,4.9368,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-2.4545,5.604,0;2.6005,1.0067,0;6.2735,-.0721,0;-4.5434,5.0658,0;

Duplicates CHEMBL111436_p7_t0;CHEMBL1203038_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p7_t0.sdf

Formula	C₂₆H₃₇N₈O₂
MW	493.63
InChIKey	CYWUPLTWMSITIM-YAFZPVSNNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	73
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	77
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	4.29
logP	4.4301
PSA	119.07
MR	145.184
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	193.05023
PM7_Total_Energy_ev	-5764.02937
PM7_Electronic_Energy_ev	-61009.90921
PM7_Dipole_Debye	6.03825
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.621
PM7_LUMO_Energy_ev	-4.2
PM7_COSMO_Area_square_ang	453.33
PM7_COSMO_Volue_cubic_ang	622.19
PM7_Electron_Affinity_ev	4.2
PM7_Ionization_Energy_ev	11.621
PM7_Energy_Gap_ev	7.421
PM7_Global_Hardness_ev	3.7105
PM7_Global_Softness_ev	0.2695054574855141
PM7_Chemical_Potential_ev	-7.9105
PM7_Electronigativity_ev	7.9105
PM7_Back_Donation_Energy_ev	-0.927625
PM7_Electrophilicity_ev	8.432288135022235
OPENEYE_Name	7-[4-[1-[1-(2-ethylbutyl)piperidin-1-ium-4-yl]tetrazol-5-yl]butoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCCc4nnnn4C5CC[NH+](CC5)CC(CC)CC
Canonical_SMILES	CCC(C[N@@H+]1CC[C@H](CC1)n1nnnc1CCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)CC
InChI	1/C26H36N8O2/c1-3-18(4-2)17-33-12-10-20(11-13-33)34-24(30-31-32-34)7-5-6-14-36-21-8-9-22-19(15-21)16-23-25(27-22)29-26(35)28-23/h8-9,15-16,18,20H,3-7,10-14,17H2,1-2H3,(H2,27,28,29,35)/p+1/fC26H37N8O2/h27,33,35H/q+1
InChI_3D	1S/C26H36N8O2/c1-3-18(4-2)17-33-12-10-20(11-13-33)34-24(30-31-32-34)7-5-6-14-36-21-8-9-22-19(15-21)16-23-25(27-22)29-26(35)28-23/h8-9,15-16,18,20H,3-7,10-14,17H2,1-2H3,(H2,27,28,29,35)/p+1
AuxInfo	1/1/N:17,18,20,21,22,23,19,2,1,12,13,14,15,25,3,8,24,26,4,16,6,5,9,7,10,11,33,30,31,27,28,29,34,32,35,36/E:(1,2)(3,4)(10,11)(12,13)/F:m/E:m/rA:73nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;;;s7;s17;s18;s19;s22;;s23;s20s21s24;d7;s27;d28;s9d11;d10s11;s7s16s29;s5s10;s14s15s24;s11;s6s25;s1;s2;s3;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s33;s35;s34;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-5.199,.9869,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-3.6304,3.0228,0;-5.3484,3.2653,0;-3.4899,4.0181,0;-5.2079,4.2607,0;-4.559,2.6514,0;-4.1225,7.4662,0;-1.2984,7.3109,0;-4.3323,.4881,0;-3.4553,6.7214,0;-2.0433,6.6437,0;-3.4655,-.0106,0;-2.5988,-.5094,0;-3.533,5.3093,0;-1.732,-1.0082,0;-2.7881,5.9765,0;-6.1107,.5761,0;-6.7822,1.3191,0;-6.2851,2.1886,0;4.4307,-1.3199,0;4.4313,.3108,0;-5.3019,1.9821,0;2.6012,.5067,0;-4.2779,4.6421,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-3.5277,2.5334,0;-3.1307,3.0394,0;-5.824,3.4197,0;-5.5826,2.8236,0;-3.0148,3.8623,0;-3.2532,4.4585,0;-5.3134,4.7494,0;-5.7075,4.2425,0;-4.2947,2.227,0;-4.495,7.1326,0;-3.7501,7.7998,0;-4.4561,7.8387,0;-1.632,7.6833,0;-.9648,6.9384,0;-.9259,7.6445,0;-4.5816,.0548,0;-4.0829,.9215,0;-3.0829,7.055,0;-3.8278,6.3878,0;-1.7097,6.2712,0;-2.3768,7.0161,0;-3.7149,-.444,0;-3.2161,.4227,0;-2.8482,-.9428,0;-2.3494,-.076,0;-3.8666,5.6817,0;-3.1994,4.9368,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;-2.4545,5.604,0;2.6005,1.0067,0;6.2735,-.0721,0;-4.5434,5.0658,0;
Duplicates	CHEMBL111436_p7_t0;CHEMBL1203038_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p7_t0.sdf