CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111022_p0_t1 (11948)

Formula C₂₅H₃₇N₄O₄S

MW 489.65

InChIKey LYRHDYQTICWWLS-HBIMZEKQNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 11

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 3.96

logP 5.1117

PSA 117.73

MR 142.634

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.9641

PM7_Total_Energy_ev -5666.78473

PM7_Electronic_Energy_ev -49004.49578

PM7_Dipole_Debye 38.7336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.964

PM7_LUMO_Energy_ev -3.79

PM7_COSMO_Area_square_ang 516.39

PM7_COSMO_Volue_cubic_ang 592.3

PM7_Electron_Affinity_ev 3.79

PM7_Ionization_Energy_ev 9.964

PM7_Energy_Gap_ev 6.174

PM7_Global_Hardness_ev 3.087

PM7_Global_Softness_ev 0.32393909944930355

PM7_Chemical_Potential_ev -6.877

PM7_Electronigativity_ev 6.877

PM7_Back_Donation_Energy_ev -0.77175

PM7_Electrophilicity_ev 7.66004680919987

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

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCCS(=O)(=O)C4CC[NH+](CC4)CC(CC)CC

Canonical_SMILES CCC(C[N@@H+]1CC[C@H](CC1)S(=O)(=O)CCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1)CC

InChI 1/C25H36N4O4S/c1-3-18(4-2)17-29-11-9-21(10-12-29)34(31,32)14-6-5-13-33-20-7-8-22-19(15-20)16-23-24(26-22)28-25(30)27-23/h7-8,15-16,18,21H,3-6,9-14,17H2,1-2H3,(H2,26,27,28,30)/p+1/fC25H37N4O4S/h27-29H/q+1

InChI_3D 1S/C25H36N4O4S/c1-3-18(4-2)17-29-11-9-21(10-12-29)34(31,32)14-6-5-13-33-20-7-8-22-19(15-20)16-23-24(26-22)28-25(30)27-23/h7-8,15-16,18,21H,3-6,9-14,17H2,1-2H3,(H2,26,27,28,30)/p+1

AuxInfo 1/1/N:16,17,18,19,20,21,2,1,11,12,13,14,23,24,4,3,22,25,5,8,15,6,7,9,10,26,27,28,29,30,31,32,33,34/E:(1,2)(3,4)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s11;s12;s11s12;;;s16;s17;;s20;;s20;s21;s18s19s22;d6s9;s7s10;s9s10;s13s14s22;d10;;;s8s23;s15s24d31d32;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-.544,9.1926,0;-1.871,8.0748,0;-1.1917,9.9613,0;-2.5186,8.8435,0;-.887,8.2532,0;-4.1821,12.5408,0;-2.182,14.5407,0;-3.1821,12.5408,0;-2.1821,13.5407,0;-.8733,3.5032,0;-.8761,4.5032,0;-2.1821,11.5407,0;-.8704,2.5032,0;-.879,5.5032,0;-2.1821,12.5407,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-2.1822,9.7907,0;6.0234,.5007,0;-1.8819,6.5003,0;.1181,6.5061,0;-.8675,1.5032,0;-.8819,6.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-.111,8.9425,0;-.223,9.5759,0;-2.3033,7.8235,0;-1.6982,7.6056,0;-.7586,10.2113,0;-1.3617,10.4315,0;-2.9531,9.091,0;-2.8385,8.4593,0;-.3945,8.1668,0;-4.1821,12.0408,0;-4.1821,13.0408,0;-4.6821,12.5408,0;-2.682,14.5408,0;-1.682,14.5407,0;-2.182,15.0407,0;-3.1821,13.0408,0;-3.1821,12.0408,0;-1.6821,13.5407,0;-2.6821,13.5408,0;-1.3733,3.5017,0;-.3733,3.5046,0;-.3761,4.5046,0;-1.3761,4.5017,0;-2.6821,11.5408,0;-1.6821,11.5407,0;-1.3704,2.5017,0;-.3704,2.5046,0;-.379,5.5046,0;-1.379,5.5017,0;-1.6821,12.5407,0;4.586,1.792,0;4.585,-.7898,0;-2.675,9.8756,0;

Duplicates CHEMBL111022_p0_t1;CHEMBL111022_p7_t1;CHEMBL1203050_m2_p0_t1;CHEMBL1203050_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p0_t1.sdf

Formula	C₂₅H₃₇N₄O₄S
MW	489.65
InChIKey	LYRHDYQTICWWLS-HBIMZEKQNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	11
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	3.96
logP	5.1117
PSA	117.73
MR	142.634
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.9641
PM7_Total_Energy_ev	-5666.78473
PM7_Electronic_Energy_ev	-49004.49578
PM7_Dipole_Debye	38.7336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.964
PM7_LUMO_Energy_ev	-3.79
PM7_COSMO_Area_square_ang	516.39
PM7_COSMO_Volue_cubic_ang	592.3
PM7_Electron_Affinity_ev	3.79
PM7_Ionization_Energy_ev	9.964
PM7_Energy_Gap_ev	6.174
PM7_Global_Hardness_ev	3.087
PM7_Global_Softness_ev	0.32393909944930355
PM7_Chemical_Potential_ev	-6.877
PM7_Electronigativity_ev	6.877
PM7_Back_Donation_Energy_ev	-0.77175
PM7_Electrophilicity_ev	7.66004680919987
OPENEYE_Name	7-[4-[1-(2-ethylbutyl)piperidin-1-ium-4-yl]sulfonylbutoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCCS(=O)(=O)C4CC[NH+](CC4)CC(CC)CC
Canonical_SMILES	CCC(C[N@@H+]1CC[C@H](CC1)S(=O)(=O)CCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1)CC
InChI	1/C25H36N4O4S/c1-3-18(4-2)17-29-11-9-21(10-12-29)34(31,32)14-6-5-13-33-20-7-8-22-19(15-20)16-23-24(26-22)28-25(30)27-23/h7-8,15-16,18,21H,3-6,9-14,17H2,1-2H3,(H2,26,27,28,30)/p+1/fC25H37N4O4S/h27-29H/q+1
InChI_3D	1S/C25H36N4O4S/c1-3-18(4-2)17-29-11-9-21(10-12-29)34(31,32)14-6-5-13-33-20-7-8-22-19(15-20)16-23-24(26-22)28-25(30)27-23/h7-8,15-16,18,21H,3-6,9-14,17H2,1-2H3,(H2,26,27,28,30)/p+1
AuxInfo	1/1/N:16,17,18,19,20,21,2,1,11,12,13,14,23,24,4,3,22,25,5,8,15,6,7,9,10,26,27,28,29,30,31,32,33,34/E:(1,2)(3,4)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s11;s12;s11s12;;;s16;s17;;s20;;s20;s21;s18s19s22;d6s9;s7s10;s9s10;s13s14s22;d10;;;s8s23;s15s24d31d32;s1;s2;s3;s4;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s27;s28;s29;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-.544,9.1926,0;-1.871,8.0748,0;-1.1917,9.9613,0;-2.5186,8.8435,0;-.887,8.2532,0;-4.1821,12.5408,0;-2.182,14.5407,0;-3.1821,12.5408,0;-2.1821,13.5407,0;-.8733,3.5032,0;-.8761,4.5032,0;-2.1821,11.5407,0;-.8704,2.5032,0;-.879,5.5032,0;-2.1821,12.5407,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-2.1822,9.7907,0;6.0234,.5007,0;-1.8819,6.5003,0;.1181,6.5061,0;-.8675,1.5032,0;-.8819,6.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;-.111,8.9425,0;-.223,9.5759,0;-2.3033,7.8235,0;-1.6982,7.6056,0;-.7586,10.2113,0;-1.3617,10.4315,0;-2.9531,9.091,0;-2.8385,8.4593,0;-.3945,8.1668,0;-4.1821,12.0408,0;-4.1821,13.0408,0;-4.6821,12.5408,0;-2.682,14.5408,0;-1.682,14.5407,0;-2.182,15.0407,0;-3.1821,13.0408,0;-3.1821,12.0408,0;-1.6821,13.5407,0;-2.6821,13.5408,0;-1.3733,3.5017,0;-.3733,3.5046,0;-.3761,4.5046,0;-1.3761,4.5017,0;-2.6821,11.5408,0;-1.6821,11.5407,0;-1.3704,2.5017,0;-.3704,2.5046,0;-.379,5.5046,0;-1.379,5.5017,0;-1.6821,12.5407,0;4.586,1.792,0;4.585,-.7898,0;-2.675,9.8756,0;
Duplicates	CHEMBL111022_p0_t1;CHEMBL111022_p7_t1;CHEMBL1203050_m2_p0_t1;CHEMBL1203050_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p0_t1.sdf