CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111687_p7_t0 (12760)

Formula C₂₂H₃₁N₄O₄S

MW 447.57

InChIKey UJTNJSMUXVMGNW-HPJSAVKHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 4

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 2.33

logP 4.3537

PSA 117.99

MR 127.41

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 69.45798

PM7_Total_Energy_ev -5215.31622

PM7_Electronic_Energy_ev -42822.7451

PM7_Dipole_Debye 40.69339

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.312

PM7_LUMO_Energy_ev -3.945

PM7_COSMO_Area_square_ang 465.73

PM7_COSMO_Volue_cubic_ang 523.6

PM7_Electron_Affinity_ev 3.945

PM7_Ionization_Energy_ev 10.312

PM7_Energy_Gap_ev 6.367

PM7_Global_Hardness_ev 3.1835

PM7_Global_Softness_ev 0.3141196795979268

PM7_Chemical_Potential_ev -7.1285

PM7_Electronigativity_ev 7.1285

PM7_Back_Donation_Energy_ev -0.795875

PM7_Electrophilicity_ev 7.981076213287262

OPENEYE_Name 7-[3-(1-isobutylpiperidin-1-ium-4-yl)sulfonylpropoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)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([nH]2)nc(n1)O)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/h23,26-27H/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:16,17,18,2,1,11,12,13,14,20,21,3,7,19,22,4,6,15,5,8,9,10,25,23,24,26,29,27,28,30,31/E:(1,2)(6,7)(8,9)(28,29)/F:m/E:m/CRV:31.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s11;s12;s11s12;;;;;s18;s18;s16s17s19;s8d10;d9s10;s5s9;s13s14s19;;;s10;s6s20;s15s21d27d28;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;s25;s29;s26;/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;-.5101,-8.1948,0;-1.8419,-7.0828,0;-1.1544,-8.9664,0;-2.4862,-7.8543,0;-.8571,-7.2569,0;-4.6797,-10.2635,0;-5.8385,-9.4528,0;-.8625,-3.5069,0;-3.869,-9.1047,0;-.8639,-2.5069,0;-.8611,-4.5069,0;-4.8537,-9.2787,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-2.1457,-8.8001,0;-1.8596,-5.5083,0;.1404,-5.5055,0;6.0234,-.505,0;-.8653,-1.5069,0;-.8596,-5.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-.0782,-7.943,0;-.1875,-8.5768,0;-2.2753,-6.8334,0;-1.6711,-6.6128,0;-.7203,-9.2145,0;-1.3225,-9.4373,0;-2.9196,-8.1037,0;-2.8077,-7.4714,0;-.365,-7.1684,0;-4.1873,-10.1764,0;-5.1721,-10.3505,0;-4.5927,-10.7558,0;-5.7514,-9.9452,0;-5.9255,-8.9604,0;-6.3308,-9.5398,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-3.782,-9.597,0;-3.956,-8.6123,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-4.9408,-8.7864,0;2.6005,1.0067,0;6.2735,-.0721,0;-2.1435,-9.3001,0;

Duplicates CHEMBL111687_p7_t0;CHEMBL1203087_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p7_t0.sdf

Formula	C₂₂H₃₁N₄O₄S
MW	447.57
InChIKey	UJTNJSMUXVMGNW-HPJSAVKHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	4
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	2.33
logP	4.3537
PSA	117.99
MR	127.41
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	69.45798
PM7_Total_Energy_ev	-5215.31622
PM7_Electronic_Energy_ev	-42822.7451
PM7_Dipole_Debye	40.69339
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.312
PM7_LUMO_Energy_ev	-3.945
PM7_COSMO_Area_square_ang	465.73
PM7_COSMO_Volue_cubic_ang	523.6
PM7_Electron_Affinity_ev	3.945
PM7_Ionization_Energy_ev	10.312
PM7_Energy_Gap_ev	6.367
PM7_Global_Hardness_ev	3.1835
PM7_Global_Softness_ev	0.3141196795979268
PM7_Chemical_Potential_ev	-7.1285
PM7_Electronigativity_ev	7.1285
PM7_Back_Donation_Energy_ev	-0.795875
PM7_Electrophilicity_ev	7.981076213287262
OPENEYE_Name	7-[3-(1-isobutylpiperidin-1-ium-4-yl)sulfonylpropoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)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([nH]2)nc(n1)O)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/h23,26-27H/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:16,17,18,2,1,11,12,13,14,20,21,3,7,19,22,4,6,15,5,8,9,10,25,23,24,26,29,27,28,30,31/E:(1,2)(6,7)(8,9)(28,29)/F:m/E:m/CRV:31.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s11;s12;s11s12;;;;;s18;s18;s16s17s19;s8d10;d9s10;s5s9;s13s14s19;;;s10;s6s20;s15s21d27d28;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;s25;s29;s26;/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;-.5101,-8.1948,0;-1.8419,-7.0828,0;-1.1544,-8.9664,0;-2.4862,-7.8543,0;-.8571,-7.2569,0;-4.6797,-10.2635,0;-5.8385,-9.4528,0;-.8625,-3.5069,0;-3.869,-9.1047,0;-.8639,-2.5069,0;-.8611,-4.5069,0;-4.8537,-9.2787,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-2.1457,-8.8001,0;-1.8596,-5.5083,0;.1404,-5.5055,0;6.0234,-.505,0;-.8653,-1.5069,0;-.8596,-5.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-.0782,-7.943,0;-.1875,-8.5768,0;-2.2753,-6.8334,0;-1.6711,-6.6128,0;-.7203,-9.2145,0;-1.3225,-9.4373,0;-2.9196,-8.1037,0;-2.8077,-7.4714,0;-.365,-7.1684,0;-4.1873,-10.1764,0;-5.1721,-10.3505,0;-4.5927,-10.7558,0;-5.7514,-9.9452,0;-5.9255,-8.9604,0;-6.3308,-9.5398,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-3.782,-9.597,0;-3.956,-8.6123,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-4.9408,-8.7864,0;2.6005,1.0067,0;6.2735,-.0721,0;-2.1435,-9.3001,0;
Duplicates	CHEMBL111687_p7_t0;CHEMBL1203087_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p7_t0.sdf