CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109984_p0_t0 (10767)

Formula C₂₆H₃₆N₄O₄S

MW 500.65

InChIKey FEKWWSCNLZKREW-MJGQVGIZNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 71

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 75

Rotat_Bonds 10

Unbranched_Chain 5

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 1

XLogP3 0

XLogP 3.93

logP 5.4539

PSA 116.79

MR 143.562

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -82.2505

PM7_Total_Energy_ev -5780.87751

PM7_Electronic_Energy_ev -50002.25045

PM7_Dipole_Debye 7.82754

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.925

PM7_LUMO_Energy_ev -1.563

PM7_COSMO_Area_square_ang 521.39

PM7_COSMO_Volue_cubic_ang 590.31

PM7_Electron_Affinity_ev 1.563

PM7_Ionization_Energy_ev 8.925

PM7_Energy_Gap_ev 7.362

PM7_Global_Hardness_ev 3.681

PM7_Global_Softness_ev 0.271665308340125

PM7_Chemical_Potential_ev -5.244

PM7_Electronigativity_ev 5.244

PM7_Back_Donation_Energy_ev -0.92025

PM7_Electrophilicity_ev 3.7353349633251836

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

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCCS(=O)(=O)C4CCN(CC4)CC5CCCCC5

Canonical_SMILES Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCCS(=O)(=O)C1CCN(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)/f/h27,31H

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)

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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.8866,-12.2608,0;-5.5477,-11.32,0;-5.2457,-13.0285,0;-4.5579,-11.145,0;-4.2559,-12.8535,0;-.5087,-9.1948,0;-1.8405,-8.0828,0;-1.153,-9.9664,0;-2.4848,-8.8543,0;-3.9069,-11.9109,0;-.8557,-8.2569,0;-2.7853,-10.5676,0;-.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;-6.2082,-12.6437,0;-6.32,-12.0114,0;-6.0403,-11.2343,0;-5.5484,-10.82,0;-5.075,-13.4984,0;-5.6791,-13.2778,0;-4.73,-10.6756,0;-4.126,-10.8931,0;-3.7638,-12.9421,0;-4.2567,-13.3535,0;-.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;-3.4743,-12.1616,0;-.3636,-8.1684,0;-3.1691,-10.2472,0;-2.4015,-10.8881,0;-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;

Duplicates CHEMBL109984_p0_t0;CHEMBL1203018_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p0_t0.sdf

Formula	C₂₆H₃₆N₄O₄S
MW	500.65
InChIKey	FEKWWSCNLZKREW-MJGQVGIZNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	71
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	75
Rotat_Bonds	10
Unbranched_Chain	5
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	1
XLogP3	0
XLogP	3.93
logP	5.4539
PSA	116.79
MR	143.562
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-82.2505
PM7_Total_Energy_ev	-5780.87751
PM7_Electronic_Energy_ev	-50002.25045
PM7_Dipole_Debye	7.82754
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.925
PM7_LUMO_Energy_ev	-1.563
PM7_COSMO_Area_square_ang	521.39
PM7_COSMO_Volue_cubic_ang	590.31
PM7_Electron_Affinity_ev	1.563
PM7_Ionization_Energy_ev	8.925
PM7_Energy_Gap_ev	7.362
PM7_Global_Hardness_ev	3.681
PM7_Global_Softness_ev	0.271665308340125
PM7_Chemical_Potential_ev	-5.244
PM7_Electronigativity_ev	5.244
PM7_Back_Donation_Energy_ev	-0.92025
PM7_Electrophilicity_ev	3.7353349633251836
OPENEYE_Name	7-[4-[[1-(cyclohexylmethyl)-4-piperidyl]sulfonyl]butoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCCS(=O)(=O)C4CCN(CC4)CC5CCCCC5
Canonical_SMILES	Oc1nc2c(n1)cc1c([nH]2)ccc(c1)OCCCCS(=O)(=O)C1CCN(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)/f/h27,31H
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)
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:71nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-5.8866,-12.2608,0;-5.5477,-11.32,0;-5.2457,-13.0285,0;-4.5579,-11.145,0;-4.2559,-12.8535,0;-.5087,-9.1948,0;-1.8405,-8.0828,0;-1.153,-9.9664,0;-2.4848,-8.8543,0;-3.9069,-11.9109,0;-.8557,-8.2569,0;-2.7853,-10.5676,0;-.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;-6.2082,-12.6437,0;-6.32,-12.0114,0;-6.0403,-11.2343,0;-5.5484,-10.82,0;-5.075,-13.4984,0;-5.6791,-13.2778,0;-4.73,-10.6756,0;-4.126,-10.8931,0;-3.7638,-12.9421,0;-4.2567,-13.3535,0;-.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;-3.4743,-12.1616,0;-.3636,-8.1684,0;-3.1691,-10.2472,0;-2.4015,-10.8881,0;-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;
Duplicates	CHEMBL109984_p0_t0;CHEMBL1203018_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109984_p0_t0.sdf