CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109984_p7_t0 (10769)

Formula C₂₆H₃₇N₄O₄S

MW 501.66

InChIKey FEKWWSCNLZKREW-KHIGVBHKNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 10

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 1

XLogP3 0

XLogP 3.93

logP 5.6681

PSA 117.99

MR 144.524

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.68949

PM7_Total_Energy_ev -5788.12456

PM7_Electronic_Energy_ev -50485.83305

PM7_Dipole_Debye 38.64252

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.149

PM7_LUMO_Energy_ev -3.844

PM7_COSMO_Area_square_ang 522.67

PM7_COSMO_Volue_cubic_ang 593.13

PM7_Electron_Affinity_ev 3.844

PM7_Ionization_Energy_ev 10.149

PM7_Energy_Gap_ev 6.305

PM7_Global_Hardness_ev 3.1525

PM7_Global_Softness_ev 0.317208564631245

PM7_Chemical_Potential_ev -6.9965

PM7_Electronigativity_ev 6.9965

PM7_Back_Donation_Energy_ev -0.788125

PM7_Electrophilicity_ev 7.7638401665344965

OPENEYE_Name 7-[4-[1-(cyclohexylmethyl)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)CC5CCCCC5

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCCS(=O)(=O)[C@@H]1CC[N@H+](CC1)CC1CCCCC1

InChI 1/C26H36N4O4S/c31-26-28-24-17-20-16-21(8-9-23(20)27-25(24)29-26)34-14-4-5-15-35(32,33)22-10-12-30(13-11-22)18-19-6-2-1-3-7-19/h8-9,16-17,19,22H,1-7,10-15,18H2,(H2,27,28,29,31)/p+1/fC26H37N4O4S/h27,30-31H/q+1

InChI_3D 1S/C26H36N4O4S/c31-26-28-24-17-20-16-21(8-9-23(20)27-25(24)29-26)34-14-4-5-15-35(32,33)22-10-12-30(13-11-22)18-19-6-2-1-3-7-19/h8-9,16-17,19,22H,1-7,10-15,18H2,(H2,27,28,29,31)/p+1

AuxInfo 1/1/N:11,12,13,23,24,14,15,2,1,16,17,18,19,25,26,3,7,22,20,4,6,21,5,8,9,10,29,27,28,30,33,31,32,34,35/E:(2,3)(6,7)(10,11)(12,13)(32,33)/F:m/E:m/CRV:35.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;s20;;s23;s23;s24;s8d10;d9s10;s5s9;s18s19s22;;;s10;s6s25;s21s26d31d32;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s33;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;-3.4176,-14.8432,0;-3.7646,-13.9053,0;-2.4329,-15.0173,0;-3.1203,-13.1337,0;-1.7886,-14.2458,0;-.5087,-9.1948,0;-1.8405,-8.0828,0;-1.153,-9.9664,0;-2.4848,-8.8543,0;-2.1291,-13.3,0;-.8557,-8.2569,0;-2.1367,-11.55,0;-.8625,-3.5069,0;-.8611,-4.5069,0;-.8639,-2.5069,0;-.8596,-5.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-2.1443,-9.8001,0;-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;-3.4169,-15.3432,0;-3.9098,-14.9316,0;-4.1966,-14.1571,0;-4.0873,-13.5233,0;-1.9995,-15.2667,0;-2.6037,-15.4872,0;-3.5544,-12.8856,0;-2.9523,-12.6628,0;-1.3552,-13.9964,0;-1.467,-14.6286,0;-.0768,-8.943,0;-.1861,-9.5768,0;-2.2738,-7.8334,0;-1.6697,-7.6128,0;-.7189,-10.2145,0;-1.3211,-10.4373,0;-2.9182,-9.1037,0;-2.8063,-8.4714,0;-1.6367,-13.213,0;-.3636,-8.1684,0;-2.6367,-11.5522,0;-1.6367,-11.5479,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-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;-2.6367,-9.8871,0;

Duplicates CHEMBL109984_p7_t0;CHEMBL1203018_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p7_t0.sdf

Formula	C₂₆H₃₇N₄O₄S
MW	501.66
InChIKey	FEKWWSCNLZKREW-KHIGVBHKNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	10
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	1
XLogP3	0
XLogP	3.93
logP	5.6681
PSA	117.99
MR	144.524
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.68949
PM7_Total_Energy_ev	-5788.12456
PM7_Electronic_Energy_ev	-50485.83305
PM7_Dipole_Debye	38.64252
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.149
PM7_LUMO_Energy_ev	-3.844
PM7_COSMO_Area_square_ang	522.67
PM7_COSMO_Volue_cubic_ang	593.13
PM7_Electron_Affinity_ev	3.844
PM7_Ionization_Energy_ev	10.149
PM7_Energy_Gap_ev	6.305
PM7_Global_Hardness_ev	3.1525
PM7_Global_Softness_ev	0.317208564631245
PM7_Chemical_Potential_ev	-6.9965
PM7_Electronigativity_ev	6.9965
PM7_Back_Donation_Energy_ev	-0.788125
PM7_Electrophilicity_ev	7.7638401665344965
OPENEYE_Name	7-[4-[1-(cyclohexylmethyl)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)CC5CCCCC5
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCCS(=O)(=O)[C@@H]1CC[N@H+](CC1)CC1CCCCC1
InChI	1/C26H36N4O4S/c31-26-28-24-17-20-16-21(8-9-23(20)27-25(24)29-26)34-14-4-5-15-35(32,33)22-10-12-30(13-11-22)18-19-6-2-1-3-7-19/h8-9,16-17,19,22H,1-7,10-15,18H2,(H2,27,28,29,31)/p+1/fC26H37N4O4S/h27,30-31H/q+1
InChI_3D	1S/C26H36N4O4S/c31-26-28-24-17-20-16-21(8-9-23(20)27-25(24)29-26)34-14-4-5-15-35(32,33)22-10-12-30(13-11-22)18-19-6-2-1-3-7-19/h8-9,16-17,19,22H,1-7,10-15,18H2,(H2,27,28,29,31)/p+1
AuxInfo	1/1/N:11,12,13,23,24,14,15,2,1,16,17,18,19,25,26,3,7,22,20,4,6,21,5,8,9,10,29,27,28,30,33,31,32,34,35/E:(2,3)(6,7)(10,11)(12,13)(32,33)/F:m/E:m/CRV:35.6/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+OOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;s11;s11;s12;s13;;;s16;s17;s14s15;s16s17;s20;;s23;s23;s24;s8d10;d9s10;s5s9;s18s19s22;;;s10;s6s25;s21s26d31d32;s1;s2;s3;s7;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s29;s33;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;-3.4176,-14.8432,0;-3.7646,-13.9053,0;-2.4329,-15.0173,0;-3.1203,-13.1337,0;-1.7886,-14.2458,0;-.5087,-9.1948,0;-1.8405,-8.0828,0;-1.153,-9.9664,0;-2.4848,-8.8543,0;-2.1291,-13.3,0;-.8557,-8.2569,0;-2.1367,-11.55,0;-.8625,-3.5069,0;-.8611,-4.5069,0;-.8639,-2.5069,0;-.8596,-5.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-2.1443,-9.8001,0;-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;-3.4169,-15.3432,0;-3.9098,-14.9316,0;-4.1966,-14.1571,0;-4.0873,-13.5233,0;-1.9995,-15.2667,0;-2.6037,-15.4872,0;-3.5544,-12.8856,0;-2.9523,-12.6628,0;-1.3552,-13.9964,0;-1.467,-14.6286,0;-.0768,-8.943,0;-.1861,-9.5768,0;-2.2738,-7.8334,0;-1.6697,-7.6128,0;-.7189,-10.2145,0;-1.3211,-10.4373,0;-2.9182,-9.1037,0;-2.8063,-8.4714,0;-1.6367,-13.213,0;-.3636,-8.1684,0;-2.6367,-11.5522,0;-1.6367,-11.5479,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-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;-2.6367,-9.8871,0;
Duplicates	CHEMBL109984_p7_t0;CHEMBL1203018_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p7_t0.sdf