CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109740_p0_t1 (10484)

Formula C₂₆H₃₁N₄O₄S

MW 495.62

InChIKey JQMHQMRJHTZYDU-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 5

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 3.52

logP 4.8757

PSA 117.73

MR 143.086

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 70.04991

PM7_Total_Energy_ev -5707.63274

PM7_Electronic_Energy_ev -48059.3245

PM7_Dipole_Debye 38.2865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.96

PM7_LUMO_Energy_ev -4.089

PM7_COSMO_Area_square_ang 509.82

PM7_COSMO_Volue_cubic_ang 580.94

PM7_Electron_Affinity_ev 4.089

PM7_Ionization_Energy_ev 9.96

PM7_Energy_Gap_ev 5.871

PM7_Global_Hardness_ev 2.9355

PM7_Global_Softness_ev 0.340657468915006

PM7_Chemical_Potential_ev -7.0245

PM7_Electronigativity_ev 7.0245

PM7_Back_Donation_Energy_ev -0.733875

PM7_Electrophilicity_ev 8.404632984159427

OPENEYE_Name 7-[4-(1-benzylpiperidin-1-ium-4-yl)sulfonylbutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one

SMILES c1ccc(cc1)C[NH+]2CCC(CC2)S(=O)(=O)CCCCOc3ccc4c(c3)cc5c(n4)[nH]c(=O)[nH]5

Canonical_SMILES O=c1[nH]c2c([nH]1)cc1c(n2)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/h28-30H/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:1,2,3,23,24,4,5,7,6,17,18,19,20,25,26,9,8,22,11,10,14,21,12,13,15,16,27,28,29,30,31,32,33,34,35/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;;;d8s9;d4s5;s6s10;s8;s7d9;d13;;;;s17;s18;s17s18;s11;;s23;s23;s24;d12s15;s13s16;s15s16;s19s20s22;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:-12.7932,-3.9514,0;-12.802,-2.9514,0;-11.9257,-4.4489,0;-11.9344,-2.4438,0;-11.0581,-3.9412,0;.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;-11.0581,-2.9361,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-7.341,-2.6591,0;-7.0463,-.9493,0;-8.3316,-2.4884,0;-8.0369,-.7786,0;-6.7034,-1.8887,0;-10.195,-2.4311,0;-2.5966,.4982,0;-3.4612,-.0043,0;-1.732,1.0007,0;-4.3258,-.5068,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-8.6845,-1.5472,0;6.0234,.5007,0;-5.6928,-.1447,0;-4.6878,-1.8739,0;-.8675,1.5032,0;-5.1903,-1.0093,0;-13.2248,-4.2039,0;-13.2368,-2.7046,0;-11.9235,-4.9489,0;-11.9388,-1.9438,0;-10.6244,-4.19,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-6.9065,-2.9066,0;-7.5097,-3.1298,0;-7.0477,-.4493,0;-6.554,-.8615,0;-8.3286,-2.9884,0;-8.8233,-2.579,0;-8.4699,-.5285,0;-7.8668,-.3084,0;-6.3801,-2.2702,0;-10.4475,-1.9995,0;-9.9424,-2.8626,0;-2.8479,.9305,0;-2.3454,.0659,0;-3.2099,-.4366,0;-3.7124,.428,0;-1.9833,1.433,0;-1.4808,.5684,0;-4.0745,-.9391,0;-4.577,-.0745,0;4.586,1.792,0;4.585,-.7898,0;-9.0067,-1.1648,0;

Duplicates CHEMBL109740_p0_t1;CHEMBL109740_p7_t1;CHEMBL1203085_m2_p0_t1;CHEMBL1203085_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p0_t1.sdf

Formula	C₂₆H₃₁N₄O₄S
MW	495.62
InChIKey	JQMHQMRJHTZYDU-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	5
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	3.52
logP	4.8757
PSA	117.73
MR	143.086
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	70.04991
PM7_Total_Energy_ev	-5707.63274
PM7_Electronic_Energy_ev	-48059.3245
PM7_Dipole_Debye	38.2865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.96
PM7_LUMO_Energy_ev	-4.089
PM7_COSMO_Area_square_ang	509.82
PM7_COSMO_Volue_cubic_ang	580.94
PM7_Electron_Affinity_ev	4.089
PM7_Ionization_Energy_ev	9.96
PM7_Energy_Gap_ev	5.871
PM7_Global_Hardness_ev	2.9355
PM7_Global_Softness_ev	0.340657468915006
PM7_Chemical_Potential_ev	-7.0245
PM7_Electronigativity_ev	7.0245
PM7_Back_Donation_Energy_ev	-0.733875
PM7_Electrophilicity_ev	8.404632984159427
OPENEYE_Name	7-[4-(1-benzylpiperidin-1-ium-4-yl)sulfonylbutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1ccc(cc1)C[NH+]2CCC(CC2)S(=O)(=O)CCCCOc3ccc4c(c3)cc5c(n4)[nH]c(=O)[nH]5
Canonical_SMILES	O=c1[nH]c2c([nH]1)cc1c(n2)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/h28-30H/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:1,2,3,23,24,4,5,7,6,17,18,19,20,25,26,9,8,22,11,10,14,21,12,13,15,16,27,28,29,30,31,32,33,34,35/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;;;d8s9;d4s5;s6s10;s8;s7d9;d13;;;;s17;s18;s17s18;s11;;s23;s23;s24;d12s15;s13s16;s15s16;s19s20s22;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:-12.7932,-3.9514,0;-12.802,-2.9514,0;-11.9257,-4.4489,0;-11.9344,-2.4438,0;-11.0581,-3.9412,0;.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;-11.0581,-2.9361,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-7.341,-2.6591,0;-7.0463,-.9493,0;-8.3316,-2.4884,0;-8.0369,-.7786,0;-6.7034,-1.8887,0;-10.195,-2.4311,0;-2.5966,.4982,0;-3.4612,-.0043,0;-1.732,1.0007,0;-4.3258,-.5068,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-8.6845,-1.5472,0;6.0234,.5007,0;-5.6928,-.1447,0;-4.6878,-1.8739,0;-.8675,1.5032,0;-5.1903,-1.0093,0;-13.2248,-4.2039,0;-13.2368,-2.7046,0;-11.9235,-4.9489,0;-11.9388,-1.9438,0;-10.6244,-4.19,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-6.9065,-2.9066,0;-7.5097,-3.1298,0;-7.0477,-.4493,0;-6.554,-.8615,0;-8.3286,-2.9884,0;-8.8233,-2.579,0;-8.4699,-.5285,0;-7.8668,-.3084,0;-6.3801,-2.2702,0;-10.4475,-1.9995,0;-9.9424,-2.8626,0;-2.8479,.9305,0;-2.3454,.0659,0;-3.2099,-.4366,0;-3.7124,.428,0;-1.9833,1.433,0;-1.4808,.5684,0;-4.0745,-.9391,0;-4.577,-.0745,0;4.586,1.792,0;4.585,-.7898,0;-9.0067,-1.1648,0;
Duplicates	CHEMBL109740_p0_t1;CHEMBL109740_p7_t1;CHEMBL1203085_m2_p0_t1;CHEMBL1203085_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109740_p0_t1.sdf