CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109240_t1 (9914)

Formula C₂₁H₂₆N₄O₆S

MW 462.52

InChIKey LSTZHXPNRNWHFC-DVIAZDKANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.38

logP 3.2277

PSA 142.83

MR 124.117

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -186.31713

PM7_Total_Energy_ev -5623.71741

PM7_Electronic_Energy_ev -44333.29107

PM7_Dipole_Debye 5.8653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.896

PM7_LUMO_Energy_ev -1.496

PM7_COSMO_Area_square_ang 463.77

PM7_COSMO_Volue_cubic_ang 512.59

PM7_Electron_Affinity_ev 1.496

PM7_Ionization_Energy_ev 8.896

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -5.196

PM7_Electronigativity_ev 5.196

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 3.6484345945945944

OPENEYE_Name ethyl 4-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propylsulfonyl]piperidine-1-carboxylate

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCS(=O)(=O)C4CCN(CC4)C(=O)OCC

Canonical_SMILES CCOC(=O)N1CCC(CC1)S(=O)(=O)CCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1

InChI 1/C21H26N4O6S/c1-2-30-21(27)25-8-6-16(7-9-25)32(28,29)11-3-10-31-15-4-5-17-14(12-15)13-18-19(22-17)24-20(26)23-18/h4-5,12-13,16H,2-3,6-11H2,1H3,(H2,22,23,24,26)/f/h23-24H

InChI_3D 1S/C21H26N4O6S/c1-2-30-21(27)25-8-6-16(7-9-25)32(28,29)11-3-10-31-15-4-5-17-14(12-15)13-18-19(22-17)24-20(26)23-18/h4-5,12-13,16H,2-3,6-11H2,1H3,(H2,22,23,24,26)

AuxInfo 1/1/N:17,19,18,2,1,12,13,14,15,20,21,3,7,4,6,16,5,8,9,10,11,24,22,23,25,29,26,27,28,31,30,32/E:(6,7)(8,9)(28,29)/F:m/E:m/CRV:32.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;;s12;s13;s12s13;;;s17;s18;s18;s8s10;s9s10;s5d9;s11s14s15;d11;;;d10;s6s20;s11s19;s16s21d27d28;s1;s2;s3;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4722,-.0024,0;5.0234,.501,0;1.042,9.5667,0;-1.2325,8.1906,0;.1009,7.0805,0;-.5893,8.9631,0;.7441,7.853,0;-.8841,7.2532,0;1.976,12.0421,0;-.8733,3.5032,0;1.3362,11.2736,0;-.8704,2.5032,0;-.8761,4.5032,0;4.4313,1.3165,0;4.4307,-.3142,0;2.6037,-.4989,0;.4022,8.7982,0;2.0275,9.3969,0;.121,5.5061,0;-1.879,5.5003,0;6.0234,.5007,0;-.8675,1.5032,0;.6964,10.5051,0;-.879,5.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.6005,2.0124,0;-1.664,7.938,0;-1.5557,8.572,0;.5346,6.8317,0;-.0692,6.6103,0;-1.0238,9.2105,0;-.422,9.4342,0;1.1771,8.1029,0;1.0662,7.4706,0;-1.3761,7.164,0;1.5918,12.362,0;2.3603,11.7222,0;2.2959,12.4264,0;-1.3733,3.5017,0;-.3733,3.5046,0;1.7205,10.9537,0;.9519,11.5935,0;-1.3704,2.5017,0;-.3704,2.5046,0;-1.3761,4.5017,0;-.3761,4.5046,0;4.586,1.792,0;4.585,-.7898,0;

Duplicates CHEMBL109240_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109240_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109240_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109240_t1.sdf

Formula	C₂₁H₂₆N₄O₆S
MW	462.52
InChIKey	LSTZHXPNRNWHFC-DVIAZDKANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.38
logP	3.2277
PSA	142.83
MR	124.117
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-186.31713
PM7_Total_Energy_ev	-5623.71741
PM7_Electronic_Energy_ev	-44333.29107
PM7_Dipole_Debye	5.8653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.896
PM7_LUMO_Energy_ev	-1.496
PM7_COSMO_Area_square_ang	463.77
PM7_COSMO_Volue_cubic_ang	512.59
PM7_Electron_Affinity_ev	1.496
PM7_Ionization_Energy_ev	8.896
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-5.196
PM7_Electronigativity_ev	5.196
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	3.6484345945945944
OPENEYE_Name	ethyl 4-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propylsulfonyl]piperidine-1-carboxylate
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCS(=O)(=O)C4CCN(CC4)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCC(CC1)S(=O)(=O)CCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1
InChI	1/C21H26N4O6S/c1-2-30-21(27)25-8-6-16(7-9-25)32(28,29)11-3-10-31-15-4-5-17-14(12-15)13-18-19(22-17)24-20(26)23-18/h4-5,12-13,16H,2-3,6-11H2,1H3,(H2,22,23,24,26)/f/h23-24H
InChI_3D	1S/C21H26N4O6S/c1-2-30-21(27)25-8-6-16(7-9-25)32(28,29)11-3-10-31-15-4-5-17-14(12-15)13-18-19(22-17)24-20(26)23-18/h4-5,12-13,16H,2-3,6-11H2,1H3,(H2,22,23,24,26)
AuxInfo	1/1/N:17,19,18,2,1,12,13,14,15,20,21,3,7,4,6,16,5,8,9,10,11,24,22,23,25,29,26,27,28,31,30,32/E:(6,7)(8,9)(28,29)/F:m/E:m/CRV:32.6/rA:58nCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;;s12;s13;s12s13;;;s17;s18;s18;s8s10;s9s10;s5d9;s11s14s15;d11;;;d10;s6s20;s11s19;s16s21d27d28;s1;s2;s3;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s23;/rC:.8679,-.4978,0;;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;0,1.0057,0;2.6012,1.5124,0;3.4726,1.0054,0;3.4722,-.0024,0;5.0234,.501,0;1.042,9.5667,0;-1.2325,8.1906,0;.1009,7.0805,0;-.5893,8.9631,0;.7441,7.853,0;-.8841,7.2532,0;1.976,12.0421,0;-.8733,3.5032,0;1.3362,11.2736,0;-.8704,2.5032,0;-.8761,4.5032,0;4.4313,1.3165,0;4.4307,-.3142,0;2.6037,-.4989,0;.4022,8.7982,0;2.0275,9.3969,0;.121,5.5061,0;-1.879,5.5003,0;6.0234,.5007,0;-.8675,1.5032,0;.6964,10.5051,0;-.879,5.5032,0;.8677,-.9978,0;-.4327,-.2506,0;.8679,2.0135,0;2.6005,2.0124,0;-1.664,7.938,0;-1.5557,8.572,0;.5346,6.8317,0;-.0692,6.6103,0;-1.0238,9.2105,0;-.422,9.4342,0;1.1771,8.1029,0;1.0662,7.4706,0;-1.3761,7.164,0;1.5918,12.362,0;2.3603,11.7222,0;2.2959,12.4264,0;-1.3733,3.5017,0;-.3733,3.5046,0;1.7205,10.9537,0;.9519,11.5935,0;-1.3704,2.5017,0;-.3704,2.5046,0;-1.3761,4.5017,0;-.3761,4.5046,0;4.586,1.792,0;4.585,-.7898,0;
Duplicates	CHEMBL109240_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109240_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109240_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109240_t1.sdf