CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109740_p7_t0 (10485)

Formula C₂₆H₃₁N₄O₄S

MW 495.62

InChIKey JQMHQMRJHTZYDU-KQKAFRBVNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.37

logP 5.288

PSA 117.99

MR 142.283

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 105.65827

PM7_Total_Energy_ev -5706.08579

PM7_Electronic_Energy_ev -48194.81409

PM7_Dipole_Debye 39.24693

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.15

PM7_LUMO_Energy_ev -4.122

PM7_COSMO_Area_square_ang 509.48

PM7_COSMO_Volue_cubic_ang 576.57

PM7_Electron_Affinity_ev 4.122

PM7_Ionization_Energy_ev 10.15

PM7_Energy_Gap_ev 6.028

PM7_Global_Hardness_ev 3.014

PM7_Global_Softness_ev 0.33178500331785005

PM7_Chemical_Potential_ev -7.136

PM7_Electronigativity_ev 7.136

PM7_Back_Donation_Energy_ev -0.7535

PM7_Electrophilicity_ev 8.447660252156602

OPENEYE_Name 7-[4-(1-benzylpiperidin-1-ium-4-yl)sulfonylbutoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)S(=O)(=O)CCCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCCS(=O)(=O)[C@@H]1CC[N@H+](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)/p+1/fC26H31N4O4S/h27,30-31H/q+1

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)/p+1

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:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-2.1236,-14.5604,0;-2.9932,-14.0667,0;-1.2582,-14.0591,0;-2.9976,-13.0615,0;-1.2626,-13.054,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;-2.1323,-12.55,0;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;-2.1367,-11.55,0;-.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;-2.1214,-15.0604,0;-3.4248,-14.3192,0;-.8245,-14.3079,0;-3.4324,-12.8147,0;-.83,-12.8033,0;.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;-2.6367,-11.5522,0;-1.6367,-11.5479,0;-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;-2.6367,-9.8871,0;

Duplicates CHEMBL109740_p7_t0;CHEMBL1203085_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p7_t0.sdf

Formula	C₂₆H₃₁N₄O₄S
MW	495.62
InChIKey	JQMHQMRJHTZYDU-KQKAFRBVNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.37
logP	5.288
PSA	117.99
MR	142.283
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	105.65827
PM7_Total_Energy_ev	-5706.08579
PM7_Electronic_Energy_ev	-48194.81409
PM7_Dipole_Debye	39.24693
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.15
PM7_LUMO_Energy_ev	-4.122
PM7_COSMO_Area_square_ang	509.48
PM7_COSMO_Volue_cubic_ang	576.57
PM7_Electron_Affinity_ev	4.122
PM7_Ionization_Energy_ev	10.15
PM7_Energy_Gap_ev	6.028
PM7_Global_Hardness_ev	3.014
PM7_Global_Softness_ev	0.33178500331785005
PM7_Chemical_Potential_ev	-7.136
PM7_Electronigativity_ev	7.136
PM7_Back_Donation_Energy_ev	-0.7535
PM7_Electrophilicity_ev	8.447660252156602
OPENEYE_Name	7-[4-(1-benzylpiperidin-1-ium-4-yl)sulfonylbutoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)S(=O)(=O)CCCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCCS(=O)(=O)[C@@H]1CC[N@H+](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)/p+1/fC26H31N4O4S/h27,30-31H/q+1
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)/p+1
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:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s30;/rC:-2.1236,-14.5604,0;-2.9932,-14.0667,0;-1.2582,-14.0591,0;-2.9976,-13.0615,0;-1.2626,-13.054,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;-2.1323,-12.55,0;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;-2.1367,-11.55,0;-.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;-2.1214,-15.0604,0;-3.4248,-14.3192,0;-.8245,-14.3079,0;-3.4324,-12.8147,0;-.83,-12.8033,0;.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;-2.6367,-11.5522,0;-1.6367,-11.5479,0;-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;-2.6367,-9.8871,0;
Duplicates	CHEMBL109740_p7_t0;CHEMBL1203085_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p7_t0.sdf