CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111022_p7_t0 (11949)

Formula C₂₅H₃₇N₄O₄S

MW 489.65

InChIKey LYRHDYQTICWWLS-VISFLSINNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 71

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 74

Rotat_Bonds 12

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 8

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.82

logP 5.524

PSA 117.99

MR 141.831

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 52.61647

PM7_Total_Energy_ev -5665.23658

PM7_Electronic_Energy_ev -48980.14982

PM7_Dipole_Debye 39.83741

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.15

PM7_LUMO_Energy_ev -3.817

PM7_COSMO_Area_square_ang 516.17

PM7_COSMO_Volue_cubic_ang 587.96

PM7_Electron_Affinity_ev 3.817

PM7_Ionization_Energy_ev 10.15

PM7_Energy_Gap_ev 6.333

PM7_Global_Hardness_ev 3.1665

PM7_Global_Softness_ev 0.31580609505763463

PM7_Chemical_Potential_ev -6.9835

PM7_Electronigativity_ev 6.9835

PM7_Back_Donation_Energy_ev -0.791625

PM7_Electrophilicity_ev 7.700816714037581

OPENEYE_Name 7-[4-[1-(2-ethylbutyl)piperidin-1-ium-4-yl]sulfonylbutoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)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([nH]2)nc(n1)O)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/h26,29-30H/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:16,17,18,19,20,21,2,1,11,12,13,14,23,24,3,7,22,25,4,6,15,5,8,9,10,28,26,27,29,32,30,31,33,34/E:(1,2)(3,4)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s11;s12;s11s12;;;s16;s17;;s20;;s20;s21;s18s19s22;s8d10;d9s10;s5s9;s13s14s22;;;s10;s6s23;s15s24d30d31;s1;s2;s3;s7;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;s28;s32;s29;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;.1285,-8.08,0;-1.2001,-9.1958,0;.775,-8.8497,0;-.5536,-9.9655,0;-.8557,-8.2569,0;2.0652,-12.1094,0;3.5642,-9.325,0;2.2364,-11.1241,0;3.3929,-10.3102,0;-.8625,-3.5069,0;-.8611,-4.5069,0;1.4225,-9.9677,0;-.8639,-2.5069,0;-.8596,-5.5069,0;2.4077,-10.1389,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;.4372,-9.7964,0;-1.8582,-6.5083,0;.1418,-6.5055,0;6.0234,-.505,0;-.8653,-1.5069,0;-.8582,-6.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-.0436,-7.6105,0;.5612,-7.8294,0;-1.5216,-9.5787,0;-1.6327,-8.9452,0;1.0955,-8.4659,0;1.2091,-9.0978,0;-.3842,-10.436,0;-.987,-10.2149,0;-1.3481,-8.1698,0;1.5725,-12.0237,0;2.5578,-12.195,0;1.9795,-12.602,0;4.0568,-9.4106,0;3.0716,-9.2393,0;3.6498,-8.8323,0;2.729,-11.2098,0;1.7438,-11.0385,0;3.3073,-10.8028,0;3.8855,-10.3958,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;1.3368,-10.4603,0;1.5081,-9.475,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3596,-5.5062,0;-1.3596,-5.5076,0;2.4933,-9.6463,0;2.6005,1.0067,0;6.2735,-.0721,0;.4365,-10.2964,0;

Duplicates CHEMBL111022_p7_t0;CHEMBL1203050_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p7_t0.sdf

Formula	C₂₅H₃₇N₄O₄S
MW	489.65
InChIKey	LYRHDYQTICWWLS-VISFLSINNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	71
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	74
Rotat_Bonds	12
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	8
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.82
logP	5.524
PSA	117.99
MR	141.831
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	52.61647
PM7_Total_Energy_ev	-5665.23658
PM7_Electronic_Energy_ev	-48980.14982
PM7_Dipole_Debye	39.83741
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.15
PM7_LUMO_Energy_ev	-3.817
PM7_COSMO_Area_square_ang	516.17
PM7_COSMO_Volue_cubic_ang	587.96
PM7_Electron_Affinity_ev	3.817
PM7_Ionization_Energy_ev	10.15
PM7_Energy_Gap_ev	6.333
PM7_Global_Hardness_ev	3.1665
PM7_Global_Softness_ev	0.31580609505763463
PM7_Chemical_Potential_ev	-6.9835
PM7_Electronigativity_ev	6.9835
PM7_Back_Donation_Energy_ev	-0.791625
PM7_Electrophilicity_ev	7.700816714037581
OPENEYE_Name	7-[4-[1-(2-ethylbutyl)piperidin-1-ium-4-yl]sulfonylbutoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)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([nH]2)nc(n1)O)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/h26,29-30H/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:16,17,18,19,20,21,2,1,11,12,13,14,23,24,3,7,22,25,4,6,15,5,8,9,10,28,26,27,29,32,30,31,33,34/E:(1,2)(3,4)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:71nCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s11;s12;s11s12;;;s16;s17;;s20;;s20;s21;s18s19s22;s8d10;d9s10;s5s9;s13s14s22;;;s10;s6s23;s15s24d30d31;s1;s2;s3;s7;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;s28;s32;s29;/rC:.8679,.5078,0;;.8679,-1.5035,0;1.7371,-1.0057,0;1.7357,0,0;0,-1.0057,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;.1285,-8.08,0;-1.2001,-9.1958,0;.775,-8.8497,0;-.5536,-9.9655,0;-.8557,-8.2569,0;2.0652,-12.1094,0;3.5642,-9.325,0;2.2364,-11.1241,0;3.3929,-10.3102,0;-.8625,-3.5069,0;-.8611,-4.5069,0;1.4225,-9.9677,0;-.8639,-2.5069,0;-.8596,-5.5069,0;2.4077,-10.1389,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;.4372,-9.7964,0;-1.8582,-6.5083,0;.1418,-6.5055,0;6.0234,-.505,0;-.8653,-1.5069,0;-.8582,-6.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-.0436,-7.6105,0;.5612,-7.8294,0;-1.5216,-9.5787,0;-1.6327,-8.9452,0;1.0955,-8.4659,0;1.2091,-9.0978,0;-.3842,-10.436,0;-.987,-10.2149,0;-1.3481,-8.1698,0;1.5725,-12.0237,0;2.5578,-12.195,0;1.9795,-12.602,0;4.0568,-9.4106,0;3.0716,-9.2393,0;3.6498,-8.8323,0;2.729,-11.2098,0;1.7438,-11.0385,0;3.3073,-10.8028,0;3.8855,-10.3958,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;1.3368,-10.4603,0;1.5081,-9.475,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3596,-5.5062,0;-1.3596,-5.5076,0;2.4933,-9.6463,0;2.6005,1.0067,0;6.2735,-.0721,0;.4365,-10.2964,0;
Duplicates	CHEMBL111022_p7_t0;CHEMBL1203050_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p7_t0.sdf