CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111317_p0_t0 (12309)

Formula C₂₆H₂₈N₈O₂

MW 484.56

InChIKey DIIOBCUZZFZFMQ-JMUGIRBUNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 64

Number_Heavy_Atoms 36

Number_Rings 6

Number_Bonds 69

Rotat_Bonds 9

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 0

XLogP3 0

XLogP 3.35

logP 3.5898

PSA 117.87

MR 139.867

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 120.69685

PM7_Total_Energy_ev -5647.63319

PM7_Electronic_Energy_ev -49784.00755

PM7_Dipole_Debye 9.51381

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.967

PM7_LUMO_Energy_ev -1.529

PM7_COSMO_Area_square_ang 493.45

PM7_COSMO_Volue_cubic_ang 570.43

PM7_Electron_Affinity_ev 1.529

PM7_Ionization_Energy_ev 8.967

PM7_Energy_Gap_ev 7.438

PM7_Global_Hardness_ev 3.719

PM7_Global_Softness_ev 0.26888948642108096

PM7_Chemical_Potential_ev -5.248

PM7_Electronigativity_ev 5.248

PM7_Back_Donation_Energy_ev -0.92975

PM7_Electrophilicity_ev 3.7028104329120732

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

SMILES c1ccc(cc1)CN2CCC(CC2)n3c(nnn3)CCCOc4ccc5c(c4)cc-6nc(nc6[nH]5)O

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCc1nnnn1C1CCN(CC1)Cc1ccccc1

InChI 1/C26H28N8O2/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/h1-3,5-6,8-9,15-16,20H,4,7,10-14,17H2,(H2,27,28,29,35)/f/h27,35H

InChI_3D 1S/C26H28N8O2/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/h1-3,5-6,8-9,15-16,20H,4,7,10-14,17H2,(H2,27,28,29,35)

AuxInfo 1/1/N:1,2,3,25,4,5,24,7,6,18,19,20,21,26,8,14,23,10,9,22,12,11,15,13,16,17,33,30,31,27,28,29,34,32,35,36/E:(2,3)(5,6)(10,11)(12,13)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;s9;d14;s15;;;;s18;s19;s18s19;s10;s13;s24;s25;d13;s27;d28;s15d17;d16s17;s13s22s29;s11s16;s20s21s23;s17;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s33;s35;/rC:7.2056,-7.7823,0;6.4215,-8.403,0;7.0658,-6.7921,0;5.4882,-8.0297,0;6.1325,-6.4188,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;5.339,-7.0357,0;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;2.3995,-4.9257,0;1.7551,-6.5366,0;3.3328,-5.299,0;2.6884,-6.9099,0;1.6154,-5.5464,0;4.4105,-6.6644,0;-.8611,-4.5069,0;-.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;7.6698,-7.968,0;6.4935,-8.8978,0;7.4592,-6.4835,0;5.0962,-8.3401,0;6.0627,-5.9237,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;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;1.3787,-5.1059,0;4.2248,-7.1286,0;4.5962,-6.2001,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-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;

Duplicates CHEMBL111317_p0_t0;CHEMBL1203031_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111317_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111317_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111317_p0_t0.sdf

Formula	C₂₆H₂₈N₈O₂
MW	484.56
InChIKey	DIIOBCUZZFZFMQ-JMUGIRBUNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	64
Number_Heavy_Atoms	36
Number_Rings	6
Number_Bonds	69
Rotat_Bonds	9
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	0
XLogP3	0
XLogP	3.35
logP	3.5898
PSA	117.87
MR	139.867
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	120.69685
PM7_Total_Energy_ev	-5647.63319
PM7_Electronic_Energy_ev	-49784.00755
PM7_Dipole_Debye	9.51381
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.967
PM7_LUMO_Energy_ev	-1.529
PM7_COSMO_Area_square_ang	493.45
PM7_COSMO_Volue_cubic_ang	570.43
PM7_Electron_Affinity_ev	1.529
PM7_Ionization_Energy_ev	8.967
PM7_Energy_Gap_ev	7.438
PM7_Global_Hardness_ev	3.719
PM7_Global_Softness_ev	0.26888948642108096
PM7_Chemical_Potential_ev	-5.248
PM7_Electronigativity_ev	5.248
PM7_Back_Donation_Energy_ev	-0.92975
PM7_Electrophilicity_ev	3.7028104329120732
OPENEYE_Name	7-[3-[1-(1-benzyl-4-piperidyl)tetrazol-5-yl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1ccc(cc1)CN2CCC(CC2)n3c(nnn3)CCCOc4ccc5c(c4)cc-6nc(nc6[nH]5)O
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCc1nnnn1C1CCN(CC1)Cc1ccccc1
InChI	1/C26H28N8O2/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/h1-3,5-6,8-9,15-16,20H,4,7,10-14,17H2,(H2,27,28,29,35)/f/h27,35H
InChI_3D	1S/C26H28N8O2/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/h1-3,5-6,8-9,15-16,20H,4,7,10-14,17H2,(H2,27,28,29,35)
AuxInfo	1/1/N:1,2,3,25,4,5,24,7,6,18,19,20,21,26,8,14,23,10,9,22,12,11,15,13,16,17,33,30,31,27,28,29,34,32,35,36/E:(2,3)(5,6)(10,11)(12,13)/F:m/E:m/rA:64nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;;s9;d14;s15;;;;s18;s19;s18s19;s10;s13;s24;s25;d13;s27;d28;s15d17;d16s17;s13s22s29;s11s16;s20s21s23;s17;s12s26;s1;s2;s3;s4;s5;s6;s7;s8;s14;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s33;s35;/rC:7.2056,-7.7823,0;6.4215,-8.403,0;7.0658,-6.7921,0;5.4882,-8.0297,0;6.1325,-6.4188,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;5.339,-7.0357,0;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;2.3995,-4.9257,0;1.7551,-6.5366,0;3.3328,-5.299,0;2.6884,-6.9099,0;1.6154,-5.5464,0;4.4105,-6.6644,0;-.8611,-4.5069,0;-.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;7.6698,-7.968,0;6.4935,-8.8978,0;7.4592,-6.4835,0;5.0962,-8.3401,0;6.0627,-5.9237,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;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;1.3787,-5.1059,0;4.2248,-7.1286,0;4.5962,-6.2001,0;-1.3611,-4.5076,0;-.3611,-4.5062,0;-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;
Duplicates	CHEMBL111317_p0_t0;CHEMBL1203031_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111317_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111317_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111317_p0_t0.sdf