CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108553_p0_t0 (9159)

Formula C₂₆H₃₀N₄O₄S

MW 494.61

InChIKey GSCHSKBKJUMNII-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 4

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 2.96

logP 4.7262

PSA 116.79

MR 141.321

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -34.76201

PM7_Total_Energy_ev -5698.87327

PM7_Electronic_Energy_ev -47526.73633

PM7_Dipole_Debye 10.2605

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.035

PM7_LUMO_Energy_ev -1.6

PM7_COSMO_Area_square_ang 510.1

PM7_COSMO_Volue_cubic_ang 571.18

PM7_Electron_Affinity_ev 1.6

PM7_Ionization_Energy_ev 9.035

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -5.3175

PM7_Electronigativity_ev 5.3175

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 3.803067417619368

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

SMILES c1ccc(cc1)CCN2CCC(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)C1CCN(CC1)CCc1ccccc1

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

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

AuxInfo 1/1/N:1,2,3,23,4,5,7,6,22,17,18,24,19,20,25,26,8,13,10,9,12,21,11,14,15,16,29,27,28,30,33,31,32,34,35/E:(2,3)(5,6)(10,11)(13,14)(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;;s22;s23;s23;s14d16;d15s16;s11s15;s19s20s24;;;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:-5.3572,-12.6459,0;-5.7042,-11.708,0;-4.3724,-12.8201,0;-5.0599,-10.9365,0;-3.7281,-12.0485,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;-4.0686,-11.1028,0;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;-.5101,-8.1948,0;-1.8419,-7.0828,0;-1.1544,-8.9664,0;-2.4862,-7.8543,0;-.8571,-7.2569,0;-3.4276,-10.3352,0;-.8625,-3.5069,0;-2.7867,-9.5676,0;-.8639,-2.5069,0;-.8611,-4.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-2.1457,-8.8001,0;-1.8596,-5.5083,0;.1404,-5.5055,0;6.0234,-.505,0;-.8653,-1.5069,0;-.8596,-5.5069,0;-5.6777,-13.0297,0;-6.1969,-11.6231,0;-4.201,-13.2898,0;-5.2334,-10.4675,0;-3.2358,-12.1356,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-.0782,-7.943,0;-.1875,-8.5768,0;-2.2753,-6.8334,0;-1.6711,-6.6128,0;-.7203,-9.2145,0;-1.3225,-9.4373,0;-2.9196,-8.1037,0;-2.8077,-7.4714,0;-.365,-7.1684,0;-3.8114,-10.0147,0;-3.0439,-10.6557,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-3.1705,-9.2472,0;-2.4029,-9.8881,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;2.6005,1.0067,0;6.2735,-.0721,0;

Duplicates CHEMBL108553_p0_t0;CHEMBL1203028_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108553_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108553_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108553_p0_t0.sdf

Formula	C₂₆H₃₀N₄O₄S
MW	494.61
InChIKey	GSCHSKBKJUMNII-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	4
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	2.96
logP	4.7262
PSA	116.79
MR	141.321
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-34.76201
PM7_Total_Energy_ev	-5698.87327
PM7_Electronic_Energy_ev	-47526.73633
PM7_Dipole_Debye	10.2605
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.035
PM7_LUMO_Energy_ev	-1.6
PM7_COSMO_Area_square_ang	510.1
PM7_COSMO_Volue_cubic_ang	571.18
PM7_Electron_Affinity_ev	1.6
PM7_Ionization_Energy_ev	9.035
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-5.3175
PM7_Electronigativity_ev	5.3175
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	3.803067417619368
OPENEYE_Name	7-[3-[[1-(2-phenylethyl)-4-piperidyl]sulfonyl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1ccc(cc1)CCN2CCC(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCS(=O)(=O)C1CCN(CC1)CCc1ccccc1
InChI	1/C26H30N4O4S/c31-26-28-24-18-20-17-21(7-8-23(20)27-25(24)29-26)34-15-4-16-35(32,33)22-10-13-30(14-11-22)12-9-19-5-2-1-3-6-19/h1-3,5-8,17-18,22H,4,9-16H2,(H2,27,28,29,31)/f/h27,31H
InChI_3D	1S/C26H30N4O4S/c31-26-28-24-18-20-17-21(7-8-23(20)27-25(24)29-26)34-15-4-16-35(32,33)22-10-13-30(14-11-22)12-9-19-5-2-1-3-6-19/h1-3,5-8,17-18,22H,4,9-16H2,(H2,27,28,29,31)
AuxInfo	1/1/N:1,2,3,23,4,5,7,6,22,17,18,24,19,20,25,26,8,13,10,9,12,21,11,14,15,16,29,27,28,30,33,31,32,34,35/E:(2,3)(5,6)(10,11)(13,14)(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;;s22;s23;s23;s14d16;d15s16;s11s15;s19s20s24;;;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:-5.3572,-12.6459,0;-5.7042,-11.708,0;-4.3724,-12.8201,0;-5.0599,-10.9365,0;-3.7281,-12.0485,0;.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;-4.0686,-11.1028,0;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;-.5101,-8.1948,0;-1.8419,-7.0828,0;-1.1544,-8.9664,0;-2.4862,-7.8543,0;-.8571,-7.2569,0;-3.4276,-10.3352,0;-.8625,-3.5069,0;-2.7867,-9.5676,0;-.8639,-2.5069,0;-.8611,-4.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-2.1457,-8.8001,0;-1.8596,-5.5083,0;.1404,-5.5055,0;6.0234,-.505,0;-.8653,-1.5069,0;-.8596,-5.5069,0;-5.6777,-13.0297,0;-6.1969,-11.6231,0;-4.201,-13.2898,0;-5.2334,-10.4675,0;-3.2358,-12.1356,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-.0782,-7.943,0;-.1875,-8.5768,0;-2.2753,-6.8334,0;-1.6711,-6.6128,0;-.7203,-9.2145,0;-1.3225,-9.4373,0;-2.9196,-8.1037,0;-2.8077,-7.4714,0;-.365,-7.1684,0;-3.8114,-10.0147,0;-3.0439,-10.6557,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-3.1705,-9.2472,0;-2.4029,-9.8881,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;2.6005,1.0067,0;6.2735,-.0721,0;
Duplicates	CHEMBL108553_p0_t0;CHEMBL1203028_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108553_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108553_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108553_p0_t0.sdf