CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111687_p0_t1 (12759)

Formula C₂₂H₃₁N₄O₄S

MW 447.57

InChIKey UJTNJSMUXVMGNW-ILVUNOHSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 8

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 2.48

logP 3.9414

PSA 117.73

MR 128.213

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.37562

PM7_Total_Energy_ev -5216.88314

PM7_Electronic_Energy_ev -42800.15095

PM7_Dipole_Debye 37.97249

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.123

PM7_LUMO_Energy_ev -3.909

PM7_COSMO_Area_square_ang 465.75

PM7_COSMO_Volue_cubic_ang 527.7

PM7_Electron_Affinity_ev 3.909

PM7_Ionization_Energy_ev 10.123

PM7_Energy_Gap_ev 6.214

PM7_Global_Hardness_ev 3.107

PM7_Global_Softness_ev 0.321853878339234

PM7_Chemical_Potential_ev -7.016

PM7_Electronigativity_ev 7.016

PM7_Back_Donation_Energy_ev -0.77675

PM7_Electrophilicity_ev 7.921508850981654

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

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

Canonical_SMILES CC(C[N@@H+]1CC[C@H](CC1)S(=O)(=O)CCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1)C

InChI 1/C22H30N4O4S/c1-15(2)14-26-8-6-18(7-9-26)31(28,29)11-3-10-30-17-4-5-19-16(12-17)13-20-21(23-19)25-22(27)24-20/h4-5,12-13,15,18H,3,6-11,14H2,1-2H3,(H2,23,24,25,27)/p+1/fC22H31N4O4S/h24-26H/q+1

InChI_3D 1S/C22H30N4O4S/c1-15(2)14-26-8-6-18(7-9-26)31(28,29)11-3-10-30-17-4-5-19-16(12-17)13-20-21(23-19)25-22(27)24-20/h4-5,12-13,15,18H,3,6-11,14H2,1-2H3,(H2,23,24,25,27)/p+1

AuxInfo 1/1/N:16,17,18,2,1,11,12,13,14,20,21,4,3,19,22,5,8,15,6,7,9,10,23,24,25,26,27,28,29,30,31/E:(1,2)(6,7)(8,9)(28,29)/F:m/E:m/CRV:31.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s11;s12;s11s12;;;;;s18;s18;s16s17s19;d6s9;s7s10;s9s10;s13s14s19;d10;;;s8s20;s15s21d28d29;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;s24;s25;s26;/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;-6.4764,-2.1566,0;-6.1817,-.4468,0;-7.467,-1.9859,0;-7.1723,-.2761,0;-5.8388,-1.3862,0;-9.6884,-3.2967,0;-11.0566,-2.9386,0;-2.5966,.4982,0;-9.3304,-1.9286,0;-1.732,1.0007,0;-3.4612,-.0043,0;-10.1935,-2.4336,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-7.82,-1.0447,0;6.0234,.5007,0;-3.8233,-1.3714,0;-4.8283,.3578,0;-.8675,1.5032,0;-4.3258,-.5068,0;.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;-9.2569,-3.0442,0;-10.12,-3.5492,0;-9.4359,-3.7282,0;-10.8041,-3.3702,0;-11.3091,-2.5071,0;-11.4881,-3.1912,0;-2.3454,.0659,0;-2.8479,.9305,0;-9.0779,-2.3601,0;-9.5829,-1.497,0;-1.9833,1.433,0;-1.4808,.5684,0;-3.2099,-.4366,0;-3.7124,.428,0;-10.446,-2.002,0;4.586,1.792,0;4.585,-.7898,0;-8.1421,-.6623,0;

Duplicates CHEMBL111687_p0_t1;CHEMBL111687_p7_t1;CHEMBL1203087_m2_p0_t1;CHEMBL1203087_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p0_t1.sdf

Formula	C₂₂H₃₁N₄O₄S
MW	447.57
InChIKey	UJTNJSMUXVMGNW-ILVUNOHSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	8
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	2.48
logP	3.9414
PSA	117.73
MR	128.213
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.37562
PM7_Total_Energy_ev	-5216.88314
PM7_Electronic_Energy_ev	-42800.15095
PM7_Dipole_Debye	37.97249
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.123
PM7_LUMO_Energy_ev	-3.909
PM7_COSMO_Area_square_ang	465.75
PM7_COSMO_Volue_cubic_ang	527.7
PM7_Electron_Affinity_ev	3.909
PM7_Ionization_Energy_ev	10.123
PM7_Energy_Gap_ev	6.214
PM7_Global_Hardness_ev	3.107
PM7_Global_Softness_ev	0.321853878339234
PM7_Chemical_Potential_ev	-7.016
PM7_Electronigativity_ev	7.016
PM7_Back_Donation_Energy_ev	-0.77675
PM7_Electrophilicity_ev	7.921508850981654
OPENEYE_Name	7-[3-(1-isobutylpiperidin-1-ium-4-yl)sulfonylpropoxy]-1,3-dihydroimidazo[4,5-b]quinolin-2-one
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCS(=O)(=O)C4CC[NH+](CC4)CC(C)C
Canonical_SMILES	CC(C[N@@H+]1CC[C@H](CC1)S(=O)(=O)CCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1)C
InChI	1/C22H30N4O4S/c1-15(2)14-26-8-6-18(7-9-26)31(28,29)11-3-10-30-17-4-5-19-16(12-17)13-20-21(23-19)25-22(27)24-20/h4-5,12-13,15,18H,3,6-11,14H2,1-2H3,(H2,23,24,25,27)/p+1/fC22H31N4O4S/h24-26H/q+1
InChI_3D	1S/C22H30N4O4S/c1-15(2)14-26-8-6-18(7-9-26)31(28,29)11-3-10-30-17-4-5-19-16(12-17)13-20-21(23-19)25-22(27)24-20/h4-5,12-13,15,18H,3,6-11,14H2,1-2H3,(H2,23,24,25,27)/p+1
AuxInfo	1/1/N:16,17,18,2,1,11,12,13,14,20,21,4,3,19,22,5,8,15,6,7,9,10,23,24,25,26,27,28,29,30,31/E:(1,2)(6,7)(8,9)(28,29)/F:m/E:m/CRV:31.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;s11;s12;s11s12;;;;;s18;s18;s16s17s19;d6s9;s7s10;s9s10;s13s14s19;d10;;;s8s20;s15s21d28d29;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;s24;s25;s26;/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;-6.4764,-2.1566,0;-6.1817,-.4468,0;-7.467,-1.9859,0;-7.1723,-.2761,0;-5.8388,-1.3862,0;-9.6884,-3.2967,0;-11.0566,-2.9386,0;-2.5966,.4982,0;-9.3304,-1.9286,0;-1.732,1.0007,0;-3.4612,-.0043,0;-10.1935,-2.4336,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-7.82,-1.0447,0;6.0234,.5007,0;-3.8233,-1.3714,0;-4.8283,.3578,0;-.8675,1.5032,0;-4.3258,-.5068,0;.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;-9.2569,-3.0442,0;-10.12,-3.5492,0;-9.4359,-3.7282,0;-10.8041,-3.3702,0;-11.3091,-2.5071,0;-11.4881,-3.1912,0;-2.3454,.0659,0;-2.8479,.9305,0;-9.0779,-2.3601,0;-9.5829,-1.497,0;-1.9833,1.433,0;-1.4808,.5684,0;-3.2099,-.4366,0;-3.7124,.428,0;-10.446,-2.002,0;4.586,1.792,0;4.585,-.7898,0;-8.1421,-.6623,0;
Duplicates	CHEMBL111687_p0_t1;CHEMBL111687_p7_t1;CHEMBL1203087_m2_p0_t1;CHEMBL1203087_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p0_t1.sdf