CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108553_p0_t1 (9160)

Formula C₂₆H₃₁N₄O₄S

MW 495.62

InChIKey GSCHSKBKJUMNII-MKXKTRLPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.11

logP 4.5281

PSA 117.73

MR 143.086

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 72.02187

PM7_Total_Energy_ev -5707.56152

PM7_Electronic_Energy_ev -48000.26752

PM7_Dipole_Debye 32.36337

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.116

PM7_LUMO_Energy_ev -3.932

PM7_COSMO_Area_square_ang 511.74

PM7_COSMO_Volue_cubic_ang 578.51

PM7_Electron_Affinity_ev 3.932

PM7_Ionization_Energy_ev 10.116

PM7_Energy_Gap_ev 6.184

PM7_Global_Hardness_ev 3.092

PM7_Global_Softness_ev 0.32341526520051744

PM7_Chemical_Potential_ev -7.024

PM7_Electronigativity_ev 7.024

PM7_Back_Donation_Energy_ev -0.773

PM7_Electrophilicity_ev 7.9781009055627425

OPENEYE_Name 7-[3-[1-(2-phenylethyl)piperidin-1-ium-4-yl]sulfonylpropoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

SMILES c1ccc(cc1)CC[NH+]2CCC(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc5c(n4)[nH]c(=O)[nH]5

Canonical_SMILES O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCS(=O)(=O)[C@@H]1CC[N@H+](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)/p+1/fC26H31N4O4S/h28-30H/q+1

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)/p+1

AuxInfo 1/1/N:1,2,3,23,4,5,7,6,22,17,18,24,19,20,25,26,9,8,11,10,14,21,12,13,15,16,27,28,29,30,31,32,33,34,35/E:(2,3)(5,6)(10,11)(13,14)(32,33)/F:m/E:m/CRV:35.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8s9;d4s5;s6s10;s8;s7d9;d13;;;;s17;s18;s17s18;s11;;s22;s23;s23;d12s15;s13s16;s15s16;s19s20s24;d16;;;s14s25;s21s26d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;/rC:-12.7918,-3.954,0;-12.8005,-2.954,0;-11.9242,-4.4514,0;-11.9329,-2.4463,0;-11.0567,-3.9438,0;.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;-11.0566,-2.9386,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-6.4764,-2.1566,0;-6.1817,-.4468,0;-7.467,-1.9859,0;-7.1723,-.2761,0;-5.8388,-1.3862,0;-10.1935,-2.4336,0;-2.5966,.4982,0;-9.3304,-1.9286,0;-1.732,1.0007,0;-3.4612,-.0043,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-7.82,-1.0447,0;6.0234,.5007,0;-4.8283,.3578,0;-3.8233,-1.3714,0;-.8675,1.5032,0;-4.3258,-.5068,0;-13.2233,-4.2065,0;-13.2353,-2.7071,0;-11.9221,-4.9514,0;-11.9373,-1.9463,0;-10.6229,-4.1925,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-6.0419,-2.4041,0;-6.6451,-2.6273,0;-6.1832,.0532,0;-5.6895,-.359,0;-7.4641,-2.4859,0;-7.9587,-2.0765,0;-7.6053,-.026,0;-7.0022,.1941,0;-5.5155,-1.7677,0;-10.446,-2.002,0;-9.941,-2.8651,0;-2.3454,.0659,0;-2.8479,.9305,0;-9.5829,-1.497,0;-9.0779,-2.3601,0;-1.9833,1.433,0;-1.4808,.5684,0;-3.2099,-.4366,0;-3.7124,.428,0;4.586,1.792,0;4.585,-.7898,0;-8.1421,-.6623,0;

Duplicates CHEMBL108553_p0_t1;CHEMBL108553_p7_t1;CHEMBL1203028_m2_p0_t1;CHEMBL1203028_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108553_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108553_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108553_p0_t1.sdf

Formula	C₂₆H₃₁N₄O₄S
MW	495.62
InChIKey	GSCHSKBKJUMNII-MKXKTRLPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.11
logP	4.5281
PSA	117.73
MR	143.086
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	72.02187
PM7_Total_Energy_ev	-5707.56152
PM7_Electronic_Energy_ev	-48000.26752
PM7_Dipole_Debye	32.36337
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.116
PM7_LUMO_Energy_ev	-3.932
PM7_COSMO_Area_square_ang	511.74
PM7_COSMO_Volue_cubic_ang	578.51
PM7_Electron_Affinity_ev	3.932
PM7_Ionization_Energy_ev	10.116
PM7_Energy_Gap_ev	6.184
PM7_Global_Hardness_ev	3.092
PM7_Global_Softness_ev	0.32341526520051744
PM7_Chemical_Potential_ev	-7.024
PM7_Electronigativity_ev	7.024
PM7_Back_Donation_Energy_ev	-0.773
PM7_Electrophilicity_ev	7.9781009055627425
OPENEYE_Name	7-[3-[1-(2-phenylethyl)piperidin-1-ium-4-yl]sulfonylpropoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1ccc(cc1)CC[NH+]2CCC(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc5c(n4)[nH]c(=O)[nH]5
Canonical_SMILES	O=c1[nH]c2c([nH]1)cc1c(n2)ccc(c1)OCCCS(=O)(=O)[C@@H]1CC[N@H+](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)/p+1/fC26H31N4O4S/h28-30H/q+1
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)/p+1
AuxInfo	1/1/N:1,2,3,23,4,5,7,6,22,17,18,24,19,20,25,26,9,8,11,10,14,21,12,13,15,16,27,28,29,30,31,32,33,34,35/E:(2,3)(5,6)(10,11)(13,14)(32,33)/F:m/E:m/CRV:35.6/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;d6;;;d8s9;d4s5;s6s10;s8;s7d9;d13;;;;s17;s18;s17s18;s11;;s22;s23;s23;d12s15;s13s16;s15s16;s19s20s24;d16;;;s14s25;s21s26d32d33;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s28;s29;s30;/rC:-12.7918,-3.954,0;-12.8005,-2.954,0;-11.9242,-4.4514,0;-11.9329,-2.4463,0;-11.0567,-3.9438,0;.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;-11.0566,-2.9386,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-6.4764,-2.1566,0;-6.1817,-.4468,0;-7.467,-1.9859,0;-7.1723,-.2761,0;-5.8388,-1.3862,0;-10.1935,-2.4336,0;-2.5966,.4982,0;-9.3304,-1.9286,0;-1.732,1.0007,0;-3.4612,-.0043,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-7.82,-1.0447,0;6.0234,.5007,0;-4.8283,.3578,0;-3.8233,-1.3714,0;-.8675,1.5032,0;-4.3258,-.5068,0;-13.2233,-4.2065,0;-13.2353,-2.7071,0;-11.9221,-4.9514,0;-11.9373,-1.9463,0;-10.6229,-4.1925,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-6.0419,-2.4041,0;-6.6451,-2.6273,0;-6.1832,.0532,0;-5.6895,-.359,0;-7.4641,-2.4859,0;-7.9587,-2.0765,0;-7.6053,-.026,0;-7.0022,.1941,0;-5.5155,-1.7677,0;-10.446,-2.002,0;-9.941,-2.8651,0;-2.3454,.0659,0;-2.8479,.9305,0;-9.5829,-1.497,0;-9.0779,-2.3601,0;-1.9833,1.433,0;-1.4808,.5684,0;-3.2099,-.4366,0;-3.7124,.428,0;4.586,1.792,0;4.585,-.7898,0;-8.1421,-.6623,0;
Duplicates	CHEMBL108553_p0_t1;CHEMBL108553_p7_t1;CHEMBL1203028_m2_p0_t1;CHEMBL1203028_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108553_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108553_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108500-0000108749/CHEMBL108553_p0_t1.sdf