CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111445_p0_t0 (12470)

Formula C₂₇H₃₈N₈O₂

MW 506.65

InChIKey FXASPIBWTPPNIN-LXRQOSCCNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 75

Number_Heavy_Atoms 37

Number_Rings 5

Number_Bonds 79

Rotat_Bonds 13

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 4.78

logP 4.606

PSA 117.87

MR 149.029

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 60.35551

PM7_Total_Energy_ev -5906.56817

PM7_Electronic_Energy_ev -55298.68536

PM7_Dipole_Debye 9.92919

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -1.52

PM7_COSMO_Area_square_ang 541.56

PM7_COSMO_Volue_cubic_ang 629.29

PM7_Electron_Affinity_ev 1.52

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 7.436

PM7_Global_Hardness_ev 3.718

PM7_Global_Softness_ev 0.2689618074233459

PM7_Chemical_Potential_ev -5.238

PM7_Electronigativity_ev 5.238

PM7_Back_Donation_Energy_ev -0.9295

PM7_Electrophilicity_ev 3.689704679935449

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

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCc4nnnn4C5CCN(CC5)CC(CCC)CCC

Canonical_SMILES CCCC(CN1CCC(CC1)n1nnnc1CCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)CCC

InChI 1/C27H38N8O2/c1-3-6-19(7-4-2)18-34-13-11-21(12-14-34)35-25(31-32-33-35)8-5-15-37-22-9-10-23-20(16-22)17-24-26(28-23)30-27(36)29-24/h9-10,16-17,19,21H,3-8,11-15,18H2,1-2H3,(H2,28,29,30,36)/f/h28,36H

InChI_3D 1S/C27H38N8O2/c1-3-6-19(7-4-2)18-34-13-11-21(12-14-34)35-25(31-32-33-35)8-5-15-37-22-9-10-23-20(16-22)17-24-26(28-23)30-27(36)29-24/h9-10,16-17,19,21H,3-8,11-15,18H2,1-2H3,(H2,28,29,30,36)

AuxInfo 1/1/N:17,18,20,21,22,23,24,19,2,1,12,13,14,15,26,3,8,25,27,4,16,6,5,9,7,10,11,34,31,32,28,29,30,35,33,36,37/E:(1,2)(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;;;s7;s17;s18;s19;s20;s21;;s22;s23s24s25;d7;s28;d29;s9d11;d10s11;s7s16s30;s5s10;s14s15s25;s11;s6s26;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;s26;s27;s34;s36;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-4.9823,.8622,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-3.3193,3.9137,0;-3.2565,2.1798,0;-2.3148,3.9501,0;-2.252,2.2162,0;-3.7851,3.0288,0;.1141,6.172,0;3.2207,3.2825,0;-3.4655,-.0106,0;.1503,5.1726,0;2.2214,3.2463,0;-2.5988,-.5094,0;.1865,4.1733,0;1.222,3.2101,0;-.7767,3.1377,0;-1.732,-1.0082,0;.2227,3.1739,0;-5.894,.4514,0;-6.5655,1.1944,0;-6.0684,2.064,0;4.4307,-1.3199,0;4.4313,.3108,0;-5.0852,1.8574,0;2.6012,.5067,0;-1.776,3.1015,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-3.7953,4.0667,0;-3.2509,4.409,0;-3.1524,1.6908,0;-3.7202,1.9928,0;-2.4203,4.4388,0;-1.8522,4.1398,0;-1.7769,2.0605,0;-2.3219,1.7211,0;-4.1798,3.3357,0;-.3856,6.1539,0;.6138,6.1901,0;.096,6.6716,0;3.2026,3.7822,0;3.2388,2.7828,0;3.7204,3.3006,0;-3.7149,-.444,0;-3.2161,.4227,0;-.3494,5.1545,0;.65,5.1907,0;2.2395,2.7466,0;2.2033,3.746,0;-2.8482,-.9428,0;-2.3494,-.076,0;.6862,4.1914,0;-.3132,4.1552,0;1.2401,2.7104,0;1.2039,3.7098,0;-.7586,2.6381,0;-.7948,3.6374,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;.2408,2.6743,0;2.6005,1.0067,0;6.2735,-.0721,0;

Duplicates CHEMBL111445_p0_t0;CHEMBL1203041_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p0_t0.sdf

Formula	C₂₇H₃₈N₈O₂
MW	506.65
InChIKey	FXASPIBWTPPNIN-LXRQOSCCNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	75
Number_Heavy_Atoms	37
Number_Rings	5
Number_Bonds	79
Rotat_Bonds	13
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	4.78
logP	4.606
PSA	117.87
MR	149.029
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	60.35551
PM7_Total_Energy_ev	-5906.56817
PM7_Electronic_Energy_ev	-55298.68536
PM7_Dipole_Debye	9.92919
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-1.52
PM7_COSMO_Area_square_ang	541.56
PM7_COSMO_Volue_cubic_ang	629.29
PM7_Electron_Affinity_ev	1.52
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	7.436
PM7_Global_Hardness_ev	3.718
PM7_Global_Softness_ev	0.2689618074233459
PM7_Chemical_Potential_ev	-5.238
PM7_Electronigativity_ev	5.238
PM7_Back_Donation_Energy_ev	-0.9295
PM7_Electrophilicity_ev	3.689704679935449
OPENEYE_Name	7-[3-[1-[1-(2-propylpentyl)-4-piperidyl]tetrazol-5-yl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCc4nnnn4C5CCN(CC5)CC(CCC)CCC
Canonical_SMILES	CCCC(CN1CCC(CC1)n1nnnc1CCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)CCC
InChI	1/C27H38N8O2/c1-3-6-19(7-4-2)18-34-13-11-21(12-14-34)35-25(31-32-33-35)8-5-15-37-22-9-10-23-20(16-22)17-24-26(28-23)30-27(36)29-24/h9-10,16-17,19,21H,3-8,11-15,18H2,1-2H3,(H2,28,29,30,36)/f/h28,36H
InChI_3D	1S/C27H38N8O2/c1-3-6-19(7-4-2)18-34-13-11-21(12-14-34)35-25(31-32-33-35)8-5-15-37-22-9-10-23-20(16-22)17-24-26(28-23)30-27(36)29-24/h9-10,16-17,19,21H,3-8,11-15,18H2,1-2H3,(H2,28,29,30,36)
AuxInfo	1/1/N:17,18,20,21,22,23,24,19,2,1,12,13,14,15,26,3,8,25,27,4,16,6,5,9,7,10,11,34,31,32,28,29,30,35,33,36,37/E:(1,2)(3,4)(6,7)(11,12)(13,14)/F:m/E:m/rA:75nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;;s4;d8;s9;;;;s12;s13;s12s13;;;s7;s17;s18;s19;s20;s21;;s22;s23s24s25;d7;s28;d29;s9d11;d10s11;s7s16s30;s5s10;s14s15s25;s11;s6s26;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;s26;s27;s34;s36;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-4.9823,.8622,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-3.3193,3.9137,0;-3.2565,2.1798,0;-2.3148,3.9501,0;-2.252,2.2162,0;-3.7851,3.0288,0;.1141,6.172,0;3.2207,3.2825,0;-3.4655,-.0106,0;.1503,5.1726,0;2.2214,3.2463,0;-2.5988,-.5094,0;.1865,4.1733,0;1.222,3.2101,0;-.7767,3.1377,0;-1.732,-1.0082,0;.2227,3.1739,0;-5.894,.4514,0;-6.5655,1.1944,0;-6.0684,2.064,0;4.4307,-1.3199,0;4.4313,.3108,0;-5.0852,1.8574,0;2.6012,.5067,0;-1.776,3.1015,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-3.7953,4.0667,0;-3.2509,4.409,0;-3.1524,1.6908,0;-3.7202,1.9928,0;-2.4203,4.4388,0;-1.8522,4.1398,0;-1.7769,2.0605,0;-2.3219,1.7211,0;-4.1798,3.3357,0;-.3856,6.1539,0;.6138,6.1901,0;.096,6.6716,0;3.2026,3.7822,0;3.2388,2.7828,0;3.7204,3.3006,0;-3.7149,-.444,0;-3.2161,.4227,0;-.3494,5.1545,0;.65,5.1907,0;2.2395,2.7466,0;2.2033,3.746,0;-2.8482,-.9428,0;-2.3494,-.076,0;.6862,4.1914,0;-.3132,4.1552,0;1.2401,2.7104,0;1.2039,3.7098,0;-.7586,2.6381,0;-.7948,3.6374,0;-1.9814,-1.4415,0;-1.4827,-.5748,0;.2408,2.6743,0;2.6005,1.0067,0;6.2735,-.0721,0;
Duplicates	CHEMBL111445_p0_t0;CHEMBL1203041_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111445_p0_t0.sdf