CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL112418_t0 (13616)

Formula C₂₂H₂₈N₄O₆S

MW 476.55

InChIKey MBBKSPFSMDARNV-ORVKFNBTNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 61

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 64

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 10

HB_Donor 2

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP 1.73

logP 4.0301

PSA 143.09

MR 128.122

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -157.12703

PM7_Total_Energy_ev -5772.19362

PM7_Electronic_Energy_ev -45941.58726

PM7_Dipole_Debye 5.51207

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.038

PM7_LUMO_Energy_ev -1.603

PM7_COSMO_Area_square_ang 484.12

PM7_COSMO_Volue_cubic_ang 533.21

PM7_Electron_Affinity_ev 1.603

PM7_Ionization_Energy_ev 9.038

PM7_Energy_Gap_ev 7.435

PM7_Global_Hardness_ev 3.7175

PM7_Global_Softness_ev 0.26899798251513113

PM7_Chemical_Potential_ev -5.3205

PM7_Electronigativity_ev 5.3205

PM7_Back_Donation_Energy_ev -0.929375

PM7_Electrophilicity_ev 3.8073598184263617

OPENEYE_Name ethyl 4-[4-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]butylsulfonyl]piperidine-1-carboxylate

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

Canonical_SMILES CCOC(=O)N1CCC(CC1)S(=O)(=O)CCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O

InChI 1/C22H28N4O6S/c1-2-31-22(28)26-9-7-17(8-10-26)33(29,30)12-4-3-11-32-16-5-6-18-15(13-16)14-19-20(23-18)25-21(27)24-19/h5-6,13-14,17H,2-4,7-12H2,1H3,(H2,23,24,25,27)/f/h23,27H

InChI_3D 1S/C22H28N4O6S/c1-2-31-22(28)26-9-7-17(8-10-26)33(29,30)12-4-3-11-32-16-5-6-18-15(13-16)14-19-20(23-18)25-21(27)24-19/h5-6,13-14,17H,2-4,7-12H2,1H3,(H2,23,24,25,27)

AuxInfo 1/1/N:17,20,18,19,2,1,12,13,14,15,21,22,3,7,4,6,16,5,8,9,10,11,25,23,24,26,30,27,28,29,32,31,33/E:(7,8)(9,10)(29,30)/F:m/E:m/CRV:33.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;;s12;s13;s12s13;;;s18;s17;s18;s19;s8d10;d9s10;s5s9;s11s14s15;d11;;;s10;s6s21;s11s20;s16s22d28d29;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;s22;s25;s30;/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;1.0804,-10.5621,0;-1.2001,-9.1958,0;.1285,-8.08,0;-.5536,-9.9655,0;.775,-8.8497,0;-.8557,-8.2569,0;2.025,-13.0335,0;-.8625,-3.5069,0;-.8611,-4.5069,0;1.3819,-12.2677,0;-.8639,-2.5069,0;-.8596,-5.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;.4372,-9.7964,0;2.0651,-10.3881,0;-1.8582,-6.5083,0;.1418,-6.5055,0;6.0234,-.505,0;-.8653,-1.5069,0;.7388,-11.502,0;-.8582,-6.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-1.6327,-8.9452,0;-1.5216,-9.5787,0;.5612,-7.8294,0;-.0436,-7.6105,0;-.987,-10.2149,0;-.3842,-10.436,0;1.2091,-9.0978,0;1.0955,-8.4659,0;-1.3481,-8.1698,0;1.6422,-13.3551,0;2.4079,-12.7119,0;2.3466,-13.4164,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;1.7648,-11.9462,0;.999,-12.5893,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3596,-5.5062,0;-1.3596,-5.5076,0;2.6005,1.0067,0;6.2735,-.0721,0;

Duplicates CHEMBL112418_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112418_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112418_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112418_t0.sdf

Formula	C₂₂H₂₈N₄O₆S
MW	476.55
InChIKey	MBBKSPFSMDARNV-ORVKFNBTNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	61
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	64
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	10
HB_Donor	2
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	1.73
logP	4.0301
PSA	143.09
MR	128.122
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-157.12703
PM7_Total_Energy_ev	-5772.19362
PM7_Electronic_Energy_ev	-45941.58726
PM7_Dipole_Debye	5.51207
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.038
PM7_LUMO_Energy_ev	-1.603
PM7_COSMO_Area_square_ang	484.12
PM7_COSMO_Volue_cubic_ang	533.21
PM7_Electron_Affinity_ev	1.603
PM7_Ionization_Energy_ev	9.038
PM7_Energy_Gap_ev	7.435
PM7_Global_Hardness_ev	3.7175
PM7_Global_Softness_ev	0.26899798251513113
PM7_Chemical_Potential_ev	-5.3205
PM7_Electronigativity_ev	5.3205
PM7_Back_Donation_Energy_ev	-0.929375
PM7_Electrophilicity_ev	3.8073598184263617
OPENEYE_Name	ethyl 4-[4-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]butylsulfonyl]piperidine-1-carboxylate
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCCS(=O)(=O)C4CCN(CC4)C(=O)OCC
Canonical_SMILES	CCOC(=O)N1CCC(CC1)S(=O)(=O)CCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O
InChI	1/C22H28N4O6S/c1-2-31-22(28)26-9-7-17(8-10-26)33(29,30)12-4-3-11-32-16-5-6-18-15(13-16)14-19-20(23-18)25-21(27)24-19/h5-6,13-14,17H,2-4,7-12H2,1H3,(H2,23,24,25,27)/f/h23,27H
InChI_3D	1S/C22H28N4O6S/c1-2-31-22(28)26-9-7-17(8-10-26)33(29,30)12-4-3-11-32-16-5-6-18-15(13-16)14-19-20(23-18)25-21(27)24-19/h5-6,13-14,17H,2-4,7-12H2,1H3,(H2,23,24,25,27)
AuxInfo	1/1/N:17,20,18,19,2,1,12,13,14,15,21,22,3,7,4,6,16,5,8,9,10,11,25,23,24,26,30,27,28,29,32,31,33/E:(7,8)(9,10)(29,30)/F:m/E:m/CRV:33.6/rA:61nCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;;s12;s13;s12s13;;;s18;s17;s18;s19;s8d10;d9s10;s5s9;s11s14s15;d11;;;s10;s6s21;s11s20;s16s22d28d29;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;s22;s25;s30;/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;1.0804,-10.5621,0;-1.2001,-9.1958,0;.1285,-8.08,0;-.5536,-9.9655,0;.775,-8.8497,0;-.8557,-8.2569,0;2.025,-13.0335,0;-.8625,-3.5069,0;-.8611,-4.5069,0;1.3819,-12.2677,0;-.8639,-2.5069,0;-.8596,-5.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;.4372,-9.7964,0;2.0651,-10.3881,0;-1.8582,-6.5083,0;.1418,-6.5055,0;6.0234,-.505,0;-.8653,-1.5069,0;.7388,-11.502,0;-.8582,-6.5069,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-1.6327,-8.9452,0;-1.5216,-9.5787,0;.5612,-7.8294,0;-.0436,-7.6105,0;-.987,-10.2149,0;-.3842,-10.436,0;1.2091,-9.0978,0;1.0955,-8.4659,0;-1.3481,-8.1698,0;1.6422,-13.3551,0;2.4079,-12.7119,0;2.3466,-13.4164,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;1.7648,-11.9462,0;.999,-12.5893,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3596,-5.5062,0;-1.3596,-5.5076,0;2.6005,1.0067,0;6.2735,-.0721,0;
Duplicates	CHEMBL112418_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112418_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112418_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000112250-0000112499/CHEMBL112418_t0.sdf