CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111436_p0_t0 (12456)

Formula C₂₆H₃₆N₈O₂

MW 492.62

InChIKey CYWUPLTWMSITIM-JMUGIRBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 12

Unbranched_Chain 5

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 0

XLogP3 0

XLogP 4.29

logP 4.2159

PSA 117.87

MR 144.222

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 61.862

PM7_Total_Energy_ev -5756.63274

PM7_Electronic_Energy_ev -57418.45834

PM7_Dipole_Debye 7.39214

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.854

PM7_LUMO_Energy_ev -1.745

PM7_COSMO_Area_square_ang 489.64

PM7_COSMO_Volue_cubic_ang 623.56

PM7_Electron_Affinity_ev 1.745

PM7_Ionization_Energy_ev 8.854

PM7_Energy_Gap_ev 7.109

PM7_Global_Hardness_ev 3.5545

PM7_Global_Softness_ev 0.2813335208890139

PM7_Chemical_Potential_ev -5.2995

PM7_Electronigativity_ev 5.2995

PM7_Back_Donation_Energy_ev -0.888625

PM7_Electrophilicity_ev 3.950583802222535

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

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCCc4nnnn4C5CCN(CC5)CC(CC)CC

Canonical_SMILES CCC(CN1CCC(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)/f/h27,35H

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)

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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-.8582,-6.5069,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;2.4009,-5.9257,0;1.7565,-7.5366,0;3.3342,-6.299,0;2.6899,-7.9099,0;1.6168,-6.5464,0;6.0831,-6.1788,0;7.1973,-8.7785,0;-.8596,-5.5069,0;5.7118,-7.1072,0;6.2689,-8.4071,0;-.8611,-4.5069,0;-.8625,-3.5069,0;4.4119,-7.6644,0;-.8639,-2.5069,0;5.3404,-8.0357,0;-1.6682,-7.0934,0;-1.3578,-8.0456,0;-.3562,-8.047,0;4.4307,-1.3199,0;4.4313,.3108,0;-.0462,-7.0913,0;2.6012,.5067,0;3.4834,-7.293,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;2.0275,-5.5931,0;2.664,-5.5005,0;1.6538,-8.0259,0;1.2568,-7.5199,0;3.4355,-5.8093,0;3.834,-6.3127,0;3.0613,-8.2446,0;2.4255,-8.3343,0;1.3801,-6.1059,0;6.5474,-6.3645,0;5.6189,-5.9931,0;6.2688,-5.7145,0;7.383,-8.3142,0;7.0117,-9.2427,0;7.6616,-8.9642,0;-.3596,-5.5062,0;-1.3596,-5.5076,0;6.176,-7.2929,0;5.2475,-6.9216,0;6.0832,-8.8714,0;6.4546,-7.9429,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;4.2262,-8.1286,0;4.5976,-7.2001,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;5.1547,-8.5,0;2.6005,1.0067,0;6.2735,-.0721,0;

Duplicates CHEMBL111436_p0_t0;CHEMBL1203038_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p0_t0.sdf

Formula	C₂₆H₃₆N₈O₂
MW	492.62
InChIKey	CYWUPLTWMSITIM-JMUGIRBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	12
Unbranched_Chain	5
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	0
XLogP3	0
XLogP	4.29
logP	4.2159
PSA	117.87
MR	144.222
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	61.862
PM7_Total_Energy_ev	-5756.63274
PM7_Electronic_Energy_ev	-57418.45834
PM7_Dipole_Debye	7.39214
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.854
PM7_LUMO_Energy_ev	-1.745
PM7_COSMO_Area_square_ang	489.64
PM7_COSMO_Volue_cubic_ang	623.56
PM7_Electron_Affinity_ev	1.745
PM7_Ionization_Energy_ev	8.854
PM7_Energy_Gap_ev	7.109
PM7_Global_Hardness_ev	3.5545
PM7_Global_Softness_ev	0.2813335208890139
PM7_Chemical_Potential_ev	-5.2995
PM7_Electronigativity_ev	5.2995
PM7_Back_Donation_Energy_ev	-0.888625
PM7_Electrophilicity_ev	3.950583802222535
OPENEYE_Name	7-[4-[1-[1-(2-ethylbutyl)-4-piperidyl]tetrazol-5-yl]butoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCCc4nnnn4C5CCN(CC5)CC(CC)CC
Canonical_SMILES	CCC(CN1CCC(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)/f/h27,35H
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)
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:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;-.8582,-6.5069,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;2.4009,-5.9257,0;1.7565,-7.5366,0;3.3342,-6.299,0;2.6899,-7.9099,0;1.6168,-6.5464,0;6.0831,-6.1788,0;7.1973,-8.7785,0;-.8596,-5.5069,0;5.7118,-7.1072,0;6.2689,-8.4071,0;-.8611,-4.5069,0;-.8625,-3.5069,0;4.4119,-7.6644,0;-.8639,-2.5069,0;5.3404,-8.0357,0;-1.6682,-7.0934,0;-1.3578,-8.0456,0;-.3562,-8.047,0;4.4307,-1.3199,0;4.4313,.3108,0;-.0462,-7.0913,0;2.6012,.5067,0;3.4834,-7.293,0;6.0234,-.505,0;-.8653,-1.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;2.0275,-5.5931,0;2.664,-5.5005,0;1.6538,-8.0259,0;1.2568,-7.5199,0;3.4355,-5.8093,0;3.834,-6.3127,0;3.0613,-8.2446,0;2.4255,-8.3343,0;1.3801,-6.1059,0;6.5474,-6.3645,0;5.6189,-5.9931,0;6.2688,-5.7145,0;7.383,-8.3142,0;7.0117,-9.2427,0;7.6616,-8.9642,0;-.3596,-5.5062,0;-1.3596,-5.5076,0;6.176,-7.2929,0;5.2475,-6.9216,0;6.0832,-8.8714,0;6.4546,-7.9429,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;4.2262,-8.1286,0;4.5976,-7.2001,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;5.1547,-8.5,0;2.6005,1.0067,0;6.2735,-.0721,0;
Duplicates	CHEMBL111436_p0_t0;CHEMBL1203038_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111436_p0_t0.sdf