CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109958_p7_t0 (10740)

Formula C₂₆H₃₅N₈O₂

MW 491.62

InChIKey DNOXRPOCJDMZHY-NUCHFKHRNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 76

Rotat_Bonds 9

Unbranched_Chain 4

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 3.92

logP 4.1841

PSA 119.07

MR 143.07

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 217.14671

PM7_Total_Energy_ev -5736.72222

PM7_Electronic_Energy_ev -52916.13933

PM7_Dipole_Debye 30.75986

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.395

PM7_LUMO_Energy_ev -4.039

PM7_COSMO_Area_square_ang 511.03

PM7_COSMO_Volue_cubic_ang 591.34

PM7_Electron_Affinity_ev 4.039

PM7_Ionization_Energy_ev 10.395

PM7_Energy_Gap_ev 6.356

PM7_Global_Hardness_ev 3.178

PM7_Global_Softness_ev 0.3146633102580239

PM7_Chemical_Potential_ev -7.217

PM7_Electronigativity_ev 7.217

PM7_Back_Donation_Energy_ev -0.7945

PM7_Electrophilicity_ev 8.194633259911894

OPENEYE_Name 7-[3-[1-[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]tetrazol-5-yl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCc4nnnn4C5CC[NH+](CC5)CC6CCCCC6

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CC1CCCCC1

InChI 1/C26H34N8O2/c35-26-28-23-16-19-15-21(8-9-22(19)27-25(23)29-26)36-14-4-7-24-30-31-32-34(24)20-10-12-33(13-11-20)17-18-5-2-1-3-6-18/h8-9,15-16,18,20H,1-7,10-14,17H2,(H2,27,28,29,35)/p+1/fC26H35N8O2/h27,33,35H/q+1

InChI_3D 1S/C26H34N8O2/c35-26-28-23-16-19-15-21(8-9-22(19)27-25(23)29-26)36-14-4-7-24-30-31-32-34(24)20-10-12-33(13-11-20)17-18-5-2-1-3-6-18/h8-9,15-16,18,20H,1-7,10-14,17H2,(H2,27,28,29,35)/p+1

AuxInfo 1/1/N:12,13,14,25,15,16,23,2,1,17,18,19,20,26,3,8,24,21,4,22,6,5,9,7,10,11,33,30,31,27,28,29,34,32,35,36/E:(2,3)(5,6)(10,11)(12,13)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;s12;s12;s13;s14;;;s17;s18;s15s16;s17s18;s7;s21;s23;s25;d7;s27;d28;s9d11;d10s11;s7s22s29;s5s10;s19s20s24;s11;s6s26;s1;s2;s3;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;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;-.8596,-5.5069,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;8.6714,-5.9399,0;7.8873,-6.5606,0;8.5316,-4.9497,0;6.954,-6.1873,0;7.5983,-4.5764,0;2.3995,-4.9257,0;1.7551,-6.5366,0;3.3328,-5.299,0;2.6884,-6.9099,0;6.8048,-5.1933,0;1.6154,-5.5464,0;-.8611,-4.5069,0;5.1434,-5.7431,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-1.6697,-6.0934,0;-1.3592,-7.0456,0;-.3576,-7.047,0;4.4307,-1.3199,0;4.4313,.3108,0;-.0476,-6.0913,0;2.6012,.5067,0;3.482,-6.293,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;9.1465,-5.7842,0;8.9081,-6.3803,0;8.2607,-6.8932,0;7.6242,-6.9858,0;8.6344,-4.4604,0;9.0313,-4.9664,0;6.8527,-6.6769,0;6.4542,-6.1736,0;7.2269,-4.2417,0;7.8626,-4.152,0;2.0261,-4.5931,0;2.6625,-4.5005,0;1.6524,-7.0259,0;1.2554,-6.5199,0;3.4341,-4.8093,0;3.8326,-5.3127,0;3.0599,-7.2446,0;2.4241,-7.3343,0;6.5694,-4.7522,0;1.3787,-5.1059,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;5.3005,-6.2178,0;4.9863,-5.2685,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;6.2735,-.0721,0;3.7174,-6.7341,0;

Duplicates CHEMBL109958_p7_t0;CHEMBL1203053_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109958_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109958_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109958_p7_t0.sdf

Formula	C₂₆H₃₅N₈O₂
MW	491.62
InChIKey	DNOXRPOCJDMZHY-NUCHFKHRNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	76
Rotat_Bonds	9
Unbranched_Chain	4
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	3.92
logP	4.1841
PSA	119.07
MR	143.07
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	217.14671
PM7_Total_Energy_ev	-5736.72222
PM7_Electronic_Energy_ev	-52916.13933
PM7_Dipole_Debye	30.75986
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.395
PM7_LUMO_Energy_ev	-4.039
PM7_COSMO_Area_square_ang	511.03
PM7_COSMO_Volue_cubic_ang	591.34
PM7_Electron_Affinity_ev	4.039
PM7_Ionization_Energy_ev	10.395
PM7_Energy_Gap_ev	6.356
PM7_Global_Hardness_ev	3.178
PM7_Global_Softness_ev	0.3146633102580239
PM7_Chemical_Potential_ev	-7.217
PM7_Electronigativity_ev	7.217
PM7_Back_Donation_Energy_ev	-0.7945
PM7_Electrophilicity_ev	8.194633259911894
OPENEYE_Name	7-[3-[1-[1-(cyclohexylmethyl)piperidin-1-ium-4-yl]tetrazol-5-yl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCc4nnnn4C5CC[NH+](CC5)CC6CCCCC6
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCc1nnnn1[C@@H]1CC[N@H+](CC1)CC1CCCCC1
InChI	1/C26H34N8O2/c35-26-28-23-16-19-15-21(8-9-22(19)27-25(23)29-26)36-14-4-7-24-30-31-32-34(24)20-10-12-33(13-11-20)17-18-5-2-1-3-6-18/h8-9,15-16,18,20H,1-7,10-14,17H2,(H2,27,28,29,35)/p+1/fC26H35N8O2/h27,33,35H/q+1
InChI_3D	1S/C26H34N8O2/c35-26-28-23-16-19-15-21(8-9-22(19)27-25(23)29-26)36-14-4-7-24-30-31-32-34(24)20-10-12-33(13-11-20)17-18-5-2-1-3-6-18/h8-9,15-16,18,20H,1-7,10-14,17H2,(H2,27,28,29,35)/p+1
AuxInfo	1/1/N:12,13,14,25,15,16,23,2,1,17,18,19,20,26,3,8,24,21,4,22,6,5,9,7,10,11,33,30,31,27,28,29,34,32,35,36/E:(2,3)(5,6)(10,11)(12,13)/F:m/E:m/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;s12;s12;s13;s14;;;s17;s18;s15s16;s17s18;s7;s21;s23;s25;d7;s27;d28;s9d11;d10s11;s7s22s29;s5s10;s19s20s24;s11;s6s26;s1;s2;s3;s8;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s23;s23;s24;s24;s25;s25;s26;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;-.8596,-5.5069,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;8.6714,-5.9399,0;7.8873,-6.5606,0;8.5316,-4.9497,0;6.954,-6.1873,0;7.5983,-4.5764,0;2.3995,-4.9257,0;1.7551,-6.5366,0;3.3328,-5.299,0;2.6884,-6.9099,0;6.8048,-5.1933,0;1.6154,-5.5464,0;-.8611,-4.5069,0;5.1434,-5.7431,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-1.6697,-6.0934,0;-1.3592,-7.0456,0;-.3576,-7.047,0;4.4307,-1.3199,0;4.4313,.3108,0;-.0476,-6.0913,0;2.6012,.5067,0;3.482,-6.293,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;9.1465,-5.7842,0;8.9081,-6.3803,0;8.2607,-6.8932,0;7.6242,-6.9858,0;8.6344,-4.4604,0;9.0313,-4.9664,0;6.8527,-6.6769,0;6.4542,-6.1736,0;7.2269,-4.2417,0;7.8626,-4.152,0;2.0261,-4.5931,0;2.6625,-4.5005,0;1.6524,-7.0259,0;1.2554,-6.5199,0;3.4341,-4.8093,0;3.8326,-5.3127,0;3.0599,-7.2446,0;2.4241,-7.3343,0;6.5694,-4.7522,0;1.3787,-5.1059,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;5.3005,-6.2178,0;4.9863,-5.2685,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.6005,1.0067,0;6.2735,-.0721,0;3.7174,-6.7341,0;
Duplicates	CHEMBL109958_p7_t0;CHEMBL1203053_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109958_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109958_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109958_p7_t0.sdf