CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111022_p0_t0 (11947)

Formula C₂₅H₃₆N₄O₄S

MW 488.64

InChIKey LYRHDYQTICWWLS-NVVVNYRMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 73

Rotat_Bonds 12

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 0

XLogP3 0

XLogP 3.82

logP 5.3098

PSA 116.79

MR 140.869

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.84068

PM7_Total_Energy_ev -5657.92497

PM7_Electronic_Energy_ev -48489.07926

PM7_Dipole_Debye 7.87174

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.863

PM7_LUMO_Energy_ev -1.562

PM7_COSMO_Area_square_ang 512.93

PM7_COSMO_Volue_cubic_ang 584.04

PM7_Electron_Affinity_ev 1.562

PM7_Ionization_Energy_ev 8.863

PM7_Energy_Gap_ev 7.301

PM7_Global_Hardness_ev 3.6505

PM7_Global_Softness_ev 0.27393507738665934

PM7_Chemical_Potential_ev -5.2125

PM7_Electronigativity_ev 5.2125

PM7_Back_Donation_Energy_ev -0.912625

PM7_Electrophilicity_ev 3.7214294274756883

OPENEYE_Name 7-[4-[[1-(2-ethylbutyl)-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)CC(CC)CC

Canonical_SMILES CCC(CN1CCC(CC1)S(=O)(=O)CCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)CC

InChI 1/C25H36N4O4S/c1-3-18(4-2)17-29-11-9-21(10-12-29)34(31,32)14-6-5-13-33-20-7-8-22-19(15-20)16-23-24(26-22)28-25(30)27-23/h7-8,15-16,18,21H,3-6,9-14,17H2,1-2H3,(H2,26,27,28,30)/f/h26,30H

InChI_3D 1S/C25H36N4O4S/c1-3-18(4-2)17-29-11-9-21(10-12-29)34(31,32)14-6-5-13-33-20-7-8-22-19(15-20)16-23-24(26-22)28-25(30)27-23/h7-8,15-16,18,21H,3-6,9-14,17H2,1-2H3,(H2,26,27,28,30)

AuxInfo 1/1/N:16,17,18,19,20,21,2,1,11,12,13,14,23,24,3,7,22,25,4,6,15,5,8,9,10,28,26,27,29,32,30,31,33,34/E:(1,2)(3,4)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s11;s12;s11s12;;;s16;s17;;s20;;s20;s21;s18s19s22;s8d10;d9s10;s5s9;s13s14s22;;;s10;s6s23;s15s24d30d31;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;s22;s23;s23;s24;s24;s25;s28;s32;/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;-8.3505,1.6523,0;-6.7216,2.2496,0;-8.6966,2.596,0;-7.0676,3.1933,0;-7.3648,1.4838,0;-6.8676,5.9376,0;-9.4339,7.1268,0;-7.8065,5.5934,0;-9.0897,6.188,0;-3.2478,-.8853,0;-4.1145,-.3865,0;-8.4011,4.3102,0;-2.381,-1.3841,0;-4.9812,.1122,0;-8.7454,5.2491,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-8.0569,3.3714,0;-6.3467,-.2557,0;-5.3492,1.4777,0;6.0234,-.505,0;-1.5143,-1.8829,0;-5.848,.611,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-8.3483,1.1523,0;-8.8426,1.5638,0;-6.2889,2.5002,0;-6.4,1.8667,0;-9.1285,2.3442,0;-9.0204,2.977,0;-7.0668,3.6933,0;-6.5752,3.2804,0;-7.5342,1.0134,0;-6.6955,5.4682,0;-7.0398,6.4071,0;-6.3982,6.1098,0;-8.9645,7.299,0;-9.9034,6.9547,0;-9.606,7.5963,0;-7.9787,6.0628,0;-7.6344,5.1239,0;-9.5591,6.0158,0;-8.6202,6.3601,0;-3.4972,-1.3187,0;-2.9984,-.4519,0;-3.8651,.0468,0;-4.3639,-.8199,0;-8.8706,4.1381,0;-7.9317,4.4824,0;-2.6304,-1.8174,0;-2.1317,-.9507,0;-4.7319,.5456,0;-5.2306,-.3211,0;-9.2148,5.077,0;2.6005,1.0067,0;6.2735,-.0721,0;

Duplicates CHEMBL111022_p0_t0;CHEMBL1203050_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p0_t0.sdf

Formula	C₂₅H₃₆N₄O₄S
MW	488.64
InChIKey	LYRHDYQTICWWLS-NVVVNYRMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	73
Rotat_Bonds	12
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	0
XLogP3	0
XLogP	3.82
logP	5.3098
PSA	116.79
MR	140.869
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.84068
PM7_Total_Energy_ev	-5657.92497
PM7_Electronic_Energy_ev	-48489.07926
PM7_Dipole_Debye	7.87174
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.863
PM7_LUMO_Energy_ev	-1.562
PM7_COSMO_Area_square_ang	512.93
PM7_COSMO_Volue_cubic_ang	584.04
PM7_Electron_Affinity_ev	1.562
PM7_Ionization_Energy_ev	8.863
PM7_Energy_Gap_ev	7.301
PM7_Global_Hardness_ev	3.6505
PM7_Global_Softness_ev	0.27393507738665934
PM7_Chemical_Potential_ev	-5.2125
PM7_Electronigativity_ev	5.2125
PM7_Back_Donation_Energy_ev	-0.912625
PM7_Electrophilicity_ev	3.7214294274756883
OPENEYE_Name	7-[4-[[1-(2-ethylbutyl)-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)CC(CC)CC
Canonical_SMILES	CCC(CN1CCC(CC1)S(=O)(=O)CCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)CC
InChI	1/C25H36N4O4S/c1-3-18(4-2)17-29-11-9-21(10-12-29)34(31,32)14-6-5-13-33-20-7-8-22-19(15-20)16-23-24(26-22)28-25(30)27-23/h7-8,15-16,18,21H,3-6,9-14,17H2,1-2H3,(H2,26,27,28,30)/f/h26,30H
InChI_3D	1S/C25H36N4O4S/c1-3-18(4-2)17-29-11-9-21(10-12-29)34(31,32)14-6-5-13-33-20-7-8-22-19(15-20)16-23-24(26-22)28-25(30)27-23/h7-8,15-16,18,21H,3-6,9-14,17H2,1-2H3,(H2,26,27,28,30)
AuxInfo	1/1/N:16,17,18,19,20,21,2,1,11,12,13,14,23,24,3,7,22,25,4,6,15,5,8,9,10,28,26,27,29,32,30,31,33,34/E:(1,2)(3,4)(9,10)(11,12)(31,32)/F:m/E:m/CRV:34.6/rA:70nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;s11;s12;s11s12;;;s16;s17;;s20;;s20;s21;s18s19s22;s8d10;d9s10;s5s9;s13s14s22;;;s10;s6s23;s15s24d30d31;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;s22;s23;s23;s24;s24;s25;s28;s32;/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;-8.3505,1.6523,0;-6.7216,2.2496,0;-8.6966,2.596,0;-7.0676,3.1933,0;-7.3648,1.4838,0;-6.8676,5.9376,0;-9.4339,7.1268,0;-7.8065,5.5934,0;-9.0897,6.188,0;-3.2478,-.8853,0;-4.1145,-.3865,0;-8.4011,4.3102,0;-2.381,-1.3841,0;-4.9812,.1122,0;-8.7454,5.2491,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-8.0569,3.3714,0;-6.3467,-.2557,0;-5.3492,1.4777,0;6.0234,-.505,0;-1.5143,-1.8829,0;-5.848,.611,0;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;2.6029,-2.0046,0;-8.3483,1.1523,0;-8.8426,1.5638,0;-6.2889,2.5002,0;-6.4,1.8667,0;-9.1285,2.3442,0;-9.0204,2.977,0;-7.0668,3.6933,0;-6.5752,3.2804,0;-7.5342,1.0134,0;-6.6955,5.4682,0;-7.0398,6.4071,0;-6.3982,6.1098,0;-8.9645,7.299,0;-9.9034,6.9547,0;-9.606,7.5963,0;-7.9787,6.0628,0;-7.6344,5.1239,0;-9.5591,6.0158,0;-8.6202,6.3601,0;-3.4972,-1.3187,0;-2.9984,-.4519,0;-3.8651,.0468,0;-4.3639,-.8199,0;-8.8706,4.1381,0;-7.9317,4.4824,0;-2.6304,-1.8174,0;-2.1317,-.9507,0;-4.7319,.5456,0;-5.2306,-.3211,0;-9.2148,5.077,0;2.6005,1.0067,0;6.2735,-.0721,0;
Duplicates	CHEMBL111022_p0_t0;CHEMBL1203050_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111000-0000111249/CHEMBL111022_p0_t0.sdf