CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109740_p0_t0 (10483)

Formula C₂₆H₃₀N₄O₄S

MW 494.61

InChIKey JQMHQMRJHTZYDU-MJGQVGIZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 5.0738

PSA 116.79

MR 141.321

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -35.56185

PM7_Total_Energy_ev -5698.89308

PM7_Electronic_Energy_ev -47716.74968

PM7_Dipole_Debye 7.52072

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.995

PM7_LUMO_Energy_ev -1.565

PM7_COSMO_Area_square_ang 504.79

PM7_COSMO_Volue_cubic_ang 569.65

PM7_Electron_Affinity_ev 1.565

PM7_Ionization_Energy_ev 8.995

PM7_Energy_Gap_ev 7.43

PM7_Global_Hardness_ev 3.715

PM7_Global_Softness_ev 0.2691790040376851

PM7_Chemical_Potential_ev -5.28

PM7_Electronigativity_ev 5.28

PM7_Back_Donation_Energy_ev -0.92875

PM7_Electrophilicity_ev 3.7521399730820995

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

SMILES c1ccc(cc1)CN2CCC(CC2)S(=O)(=O)CCCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCCS(=O)(=O)C1CCN(CC1)Cc1ccccc1

InChI 1/C26H30N4O4S/c31-26-28-24-17-20-16-21(8-9-23(20)27-25(24)29-26)34-14-4-5-15-35(32,33)22-10-12-30(13-11-22)18-19-6-2-1-3-7-19/h1-3,6-9,16-17,22H,4-5,10-15,18H2,(H2,27,28,29,31)/f/h27,31H

InChI_3D 1S/C26H30N4O4S/c31-26-28-24-17-20-16-21(8-9-23(20)27-25(24)29-26)34-14-4-5-15-35(32,33)22-10-12-30(13-11-22)18-19-6-2-1-3-7-19/h1-3,6-9,16-17,22H,4-5,10-15,18H2,(H2,27,28,29,31)

AuxInfo 1/1/N:1,2,3,23,24,4,5,7,6,17,18,19,20,25,26,8,13,22,10,9,12,21,11,14,15,16,29,27,28,30,33,31,32,34,35/E:(2,3)(6,7)(10,11)(12,13)(32,33)/F:m/E:m/CRV:35.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;d13;s14;;;;s17;s18;s17s18;s10;;s23;s23;s24;s14d16;d15s16;s11s15;s19s20s22;;;s16;s12s25;s21s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s33;/rC:-4.7148,-12.8784,0;-5.0618,-11.9405,0;-3.73,-13.0525,0;-4.4175,-11.1689,0;-3.0858,-12.2809,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;-3.4262,-11.3352,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-.5087,-9.1948,0;-1.8405,-8.0828,0;-1.153,-9.9664,0;-2.4848,-8.8543,0;-.8557,-8.2569,0;-2.7853,-10.5676,0;-.8625,-3.5069,0;-.8611,-4.5069,0;-.8639,-2.5069,0;-.8596,-5.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-2.1443,-9.8001,0;-1.8582,-6.5083,0;.1418,-6.5055,0;6.0234,-.505,0;-.8653,-1.5069,0;-.8582,-6.5069,0;-5.0353,-13.2621,0;-5.5545,-11.8555,0;-3.5586,-13.5222,0;-4.591,-10.7,0;-2.5934,-12.368,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-.0768,-8.943,0;-.1861,-9.5768,0;-2.2738,-7.8334,0;-1.6697,-7.6128,0;-.7189,-10.2145,0;-1.3211,-10.4373,0;-2.9182,-9.1037,0;-2.8063,-8.4714,0;-.3636,-8.1684,0;-3.1691,-10.2472,0;-2.4015,-10.8881,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3596,-5.5062,0;-1.3596,-5.5076,0;2.6005,1.0067,0;6.2735,-.0721,0;

Duplicates CHEMBL109740_p0_t0;CHEMBL1203085_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p0_t0.sdf

Formula	C₂₆H₃₀N₄O₄S
MW	494.61
InChIKey	JQMHQMRJHTZYDU-MJGQVGIZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	5.0738
PSA	116.79
MR	141.321
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-35.56185
PM7_Total_Energy_ev	-5698.89308
PM7_Electronic_Energy_ev	-47716.74968
PM7_Dipole_Debye	7.52072
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.995
PM7_LUMO_Energy_ev	-1.565
PM7_COSMO_Area_square_ang	504.79
PM7_COSMO_Volue_cubic_ang	569.65
PM7_Electron_Affinity_ev	1.565
PM7_Ionization_Energy_ev	8.995
PM7_Energy_Gap_ev	7.43
PM7_Global_Hardness_ev	3.715
PM7_Global_Softness_ev	0.2691790040376851
PM7_Chemical_Potential_ev	-5.28
PM7_Electronigativity_ev	5.28
PM7_Back_Donation_Energy_ev	-0.92875
PM7_Electrophilicity_ev	3.7521399730820995
OPENEYE_Name	7-[4-[(1-benzyl-4-piperidyl)sulfonyl]butoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1ccc(cc1)CN2CCC(CC2)S(=O)(=O)CCCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCCS(=O)(=O)C1CCN(CC1)Cc1ccccc1
InChI	1/C26H30N4O4S/c31-26-28-24-17-20-16-21(8-9-23(20)27-25(24)29-26)34-14-4-5-15-35(32,33)22-10-12-30(13-11-22)18-19-6-2-1-3-7-19/h1-3,6-9,16-17,22H,4-5,10-15,18H2,(H2,27,28,29,31)/f/h27,31H
InChI_3D	1S/C26H30N4O4S/c31-26-28-24-17-20-16-21(8-9-23(20)27-25(24)29-26)34-14-4-5-15-35(32,33)22-10-12-30(13-11-22)18-19-6-2-1-3-7-19/h1-3,6-9,16-17,22H,4-5,10-15,18H2,(H2,27,28,29,31)
AuxInfo	1/1/N:1,2,3,23,24,4,5,7,6,17,18,19,20,25,26,8,13,22,10,9,12,21,11,14,15,16,29,27,28,30,33,31,32,34,35/E:(2,3)(6,7)(10,11)(12,13)(32,33)/F:m/E:m/CRV:35.6/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;s8;d4s5;s6d9;s7d8;s9;d13;s14;;;;s17;s18;s17s18;s10;;s23;s23;s24;s14d16;d15s16;s11s15;s19s20s22;;;s16;s12s25;s21s26d31d32;s1;s2;s3;s4;s5;s6;s7;s8;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s33;/rC:-4.7148,-12.8784,0;-5.0618,-11.9405,0;-3.73,-13.0525,0;-4.4175,-11.1689,0;-3.0858,-12.2809,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;-3.4262,-11.3352,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;-.5087,-9.1948,0;-1.8405,-8.0828,0;-1.153,-9.9664,0;-2.4848,-8.8543,0;-.8557,-8.2569,0;-2.7853,-10.5676,0;-.8625,-3.5069,0;-.8611,-4.5069,0;-.8639,-2.5069,0;-.8596,-5.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-2.1443,-9.8001,0;-1.8582,-6.5083,0;.1418,-6.5055,0;6.0234,-.505,0;-.8653,-1.5069,0;-.8582,-6.5069,0;-5.0353,-13.2621,0;-5.5545,-11.8555,0;-3.5586,-13.5222,0;-4.591,-10.7,0;-2.5934,-12.368,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-.0768,-8.943,0;-.1861,-9.5768,0;-2.2738,-7.8334,0;-1.6697,-7.6128,0;-.7189,-10.2145,0;-1.3211,-10.4373,0;-2.9182,-9.1037,0;-2.8063,-8.4714,0;-.3636,-8.1684,0;-3.1691,-10.2472,0;-2.4015,-10.8881,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3596,-5.5062,0;-1.3596,-5.5076,0;2.6005,1.0067,0;6.2735,-.0721,0;
Duplicates	CHEMBL109740_p0_t0;CHEMBL1203085_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p0_t0.sdf