CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111687_p0_t0 (12758)

Formula C₂₂H₃₀N₄O₄S

MW 446.56

InChIKey UJTNJSMUXVMGNW-ORVKFNBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 31

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 4.1395

PSA 116.79

MR 126.448

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -71.71117

PM7_Total_Energy_ev -5208.12001

PM7_Electronic_Energy_ev -42396.22927

PM7_Dipole_Debye 10.63623

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.956

PM7_LUMO_Energy_ev -1.593

PM7_COSMO_Area_square_ang 464.98

PM7_COSMO_Volue_cubic_ang 520.39

PM7_Electron_Affinity_ev 1.593

PM7_Ionization_Energy_ev 8.956

PM7_Energy_Gap_ev 7.363

PM7_Global_Hardness_ev 3.6815

PM7_Global_Softness_ev 0.2716284123319299

PM7_Chemical_Potential_ev -5.2745

PM7_Electronigativity_ev 5.2745

PM7_Back_Donation_Energy_ev -0.920375

PM7_Electrophilicity_ev 3.778398784462855

OPENEYE_Name 7-[3-[(1-isobutyl-4-piperidyl)sulfonyl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCS(=O)(=O)C4CCN(CC4)CC(C)C

Canonical_SMILES CC(CN1CCC(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)/f/h23,27H

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)

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:61nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.2015,-8.1958,0;.1271,-7.08,0;-.555,-8.9655,0;.7736,-7.8497,0;-.8571,-7.2569,0;.9563,-10.971,0;2.3652,-11.0937,0;-.8625,-3.5069,0;1.0789,-9.5621,0;-.8639,-2.5069,0;-.8611,-4.5069,0;1.7221,-10.3279,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;.4358,-8.7964,0;-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;-1.6341,-7.9452,0;-1.5231,-8.5787,0;.5598,-6.8294,0;-.045,-6.6105,0;-.9884,-9.2149,0;-.3856,-9.436,0;1.2077,-8.0978,0;1.094,-7.4659,0;-1.3495,-7.1698,0;.6348,-10.5882,0;.5734,-11.2926,0;1.2779,-11.3539,0;1.9823,-11.4152,0;2.7481,-10.7721,0;2.6868,-11.4765,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;1.4618,-9.2406,0;.6961,-9.8837,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;2.105,-10.0063,0;2.6005,1.0067,0;6.2735,-.0721,0;

Duplicates CHEMBL111687_p0_t0;CHEMBL1203087_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p0_t0.sdf

Formula	C₂₂H₃₀N₄O₄S
MW	446.56
InChIKey	UJTNJSMUXVMGNW-ORVKFNBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	31
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	4.1395
PSA	116.79
MR	126.448
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-71.71117
PM7_Total_Energy_ev	-5208.12001
PM7_Electronic_Energy_ev	-42396.22927
PM7_Dipole_Debye	10.63623
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.956
PM7_LUMO_Energy_ev	-1.593
PM7_COSMO_Area_square_ang	464.98
PM7_COSMO_Volue_cubic_ang	520.39
PM7_Electron_Affinity_ev	1.593
PM7_Ionization_Energy_ev	8.956
PM7_Energy_Gap_ev	7.363
PM7_Global_Hardness_ev	3.6815
PM7_Global_Softness_ev	0.2716284123319299
PM7_Chemical_Potential_ev	-5.2745
PM7_Electronigativity_ev	5.2745
PM7_Back_Donation_Energy_ev	-0.920375
PM7_Electrophilicity_ev	3.778398784462855
OPENEYE_Name	7-[3-[(1-isobutyl-4-piperidyl)sulfonyl]propoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCS(=O)(=O)C4CCN(CC4)CC(C)C
Canonical_SMILES	CC(CN1CCC(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)/f/h23,27H
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)
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:61nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-1.2015,-8.1958,0;.1271,-7.08,0;-.555,-8.9655,0;.7736,-7.8497,0;-.8571,-7.2569,0;.9563,-10.971,0;2.3652,-11.0937,0;-.8625,-3.5069,0;1.0789,-9.5621,0;-.8639,-2.5069,0;-.8611,-4.5069,0;1.7221,-10.3279,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;.4358,-8.7964,0;-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;-1.6341,-7.9452,0;-1.5231,-8.5787,0;.5598,-6.8294,0;-.045,-6.6105,0;-.9884,-9.2149,0;-.3856,-9.436,0;1.2077,-8.0978,0;1.094,-7.4659,0;-1.3495,-7.1698,0;.6348,-10.5882,0;.5734,-11.2926,0;1.2779,-11.3539,0;1.9823,-11.4152,0;2.7481,-10.7721,0;2.6868,-11.4765,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;1.4618,-9.2406,0;.6961,-9.8837,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;2.105,-10.0063,0;2.6005,1.0067,0;6.2735,-.0721,0;
Duplicates	CHEMBL111687_p0_t0;CHEMBL1203087_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111500-0000111749/CHEMBL111687_p0_t0.sdf