CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111386_p7_t0 (12399)

Formula C₂₄H₂₇ClN₅O₄S

MW 517.02

InChIKey YSTKKUGEIQTKPZ-YSDAYCENNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 62

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 66

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 2.69

logP 4.5574

PSA 121.23

MR 144.49

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 118.94159

PM7_Total_Energy_ev -5859.04347

PM7_Electronic_Energy_ev -50383.65764

PM7_Dipole_Debye 22.187

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.604

PM7_LUMO_Energy_ev -4.329

PM7_COSMO_Area_square_ang 505.74

PM7_COSMO_Volue_cubic_ang 573.72

PM7_Electron_Affinity_ev 4.329

PM7_Ionization_Energy_ev 10.604

PM7_Energy_Gap_ev 6.275

PM7_Global_Hardness_ev 3.1375

PM7_Global_Softness_ev 0.3187250996015936

PM7_Chemical_Potential_ev -7.4665

PM7_Electronigativity_ev 7.4665

PM7_Back_Donation_Energy_ev -0.784375

PM7_Electrophilicity_ev 8.884242589641435

OPENEYE_Name 7-[3-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylpropoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol

SMILES c1cc(ccc1C[NH+]2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O)Cl

Canonical_SMILES Clc1ccc(cc1)C[NH+]1CCN(CC1)S(=O)(=O)CCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O

InChI 1/C24H26ClN5O4S/c25-19-4-2-17(3-5-19)16-29-8-10-30(11-9-29)35(32,33)13-1-12-34-20-6-7-21-18(14-20)15-22-23(26-21)28-24(31)27-22/h2-7,14-15H,1,8-13,16H2,(H2,26,27,28,31)/p+1/fC24H27ClN5O4S/h26,29,31H/q+1

InChI_3D 1S/C24H26ClN5O4S/c25-19-4-2-17(3-5-19)16-29-8-10-30(11-9-29)35(32,33)13-1-12-34-20-6-7-21-18(14-20)15-22-23(26-21)28-24(31)27-22/h2-7,14-15H,1,8-13,16H2,(H2,26,27,28,31)/p+1

AuxInfo 1/1/N:22,1,2,5,6,4,3,17,18,19,20,23,24,7,13,21,9,8,12,11,10,14,15,16,35,27,25,26,28,29,32,30,31,33,34/E:(2,3)(4,5)(8,9)(10,11)(32,33)/F:m/E:m/CRV:35.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;s8;d13;s14;;;;s17;s18;s9;;s22;s22;s14d16;d15s16;s10s15;s17s18s21;s19s20;;;s16;s11s23;s24s29d30d31;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s32;s28;/rC:1.9031,-10.438,0;.5777,-11.5577,0;.8679,.5078,0;;2.5518,-11.2059,0;1.2264,-12.3256,0;.8679,-1.5035,0;1.7371,-1.0057,0;.9193,-10.6178,0;1.7357,0,0;0,-1.0057,0;2.2168,-12.1535,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;.0113,-8.0084,0;-1.7235,-8.0109,0;.0099,-7.0033,0;-1.7249,-7.0058,0;.274,-9.8539,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-.8611,-4.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-.8554,-8.5171,0;-.8582,-6.5069,0;.1404,-5.5055,0;-1.8596,-5.5083,0;6.0234,-.505,0;-.8653,-1.5069,0;-.8596,-5.5069,0;2.8621,-12.9174,0;2.0718,-9.9674,0;.0855,-11.6454,0;.8679,1.0078,0;-.4337,.2487,0;3.0436,-11.116,0;1.0556,-12.7955,0;.8677,-2.0035,0;2.6029,-2.0046,0;.5034,-7.9199,0;.1848,-8.4773,0;-1.8956,-8.4803,0;-2.2158,-7.9238,0;.1794,-6.5329,0;.5025,-7.089,0;-2.2173,-7.0928,0;-1.8957,-6.5358,0;-.1079,-10.1766,0;.6559,-9.5313,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;2.6005,1.0067,0;6.2735,-.0721,0;-1.1769,-8.9,0;

Duplicates CHEMBL111386_p7_t0;CHEMBL2447997_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111386_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111386_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111386_p7_t0.sdf

Formula	C₂₄H₂₇ClN₅O₄S
MW	517.02
InChIKey	YSTKKUGEIQTKPZ-YSDAYCENNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	62
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	66
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	2.69
logP	4.5574
PSA	121.23
MR	144.49
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	118.94159
PM7_Total_Energy_ev	-5859.04347
PM7_Electronic_Energy_ev	-50383.65764
PM7_Dipole_Debye	22.187
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.604
PM7_LUMO_Energy_ev	-4.329
PM7_COSMO_Area_square_ang	505.74
PM7_COSMO_Volue_cubic_ang	573.72
PM7_Electron_Affinity_ev	4.329
PM7_Ionization_Energy_ev	10.604
PM7_Energy_Gap_ev	6.275
PM7_Global_Hardness_ev	3.1375
PM7_Global_Softness_ev	0.3187250996015936
PM7_Chemical_Potential_ev	-7.4665
PM7_Electronigativity_ev	7.4665
PM7_Back_Donation_Energy_ev	-0.784375
PM7_Electrophilicity_ev	8.884242589641435
OPENEYE_Name	7-[3-[4-[(4-chlorophenyl)methyl]piperazin-4-ium-1-yl]sulfonylpropoxy]-4~{H}-imidazo[4,5-b]quinolin-2-ol
SMILES	c1cc(ccc1C[NH+]2CCN(CC2)S(=O)(=O)CCCOc3ccc4c(c3)cc-5nc(nc5[nH]4)O)Cl
Canonical_SMILES	Clc1ccc(cc1)C[NH+]1CCN(CC1)S(=O)(=O)CCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O
InChI	1/C24H26ClN5O4S/c25-19-4-2-17(3-5-19)16-29-8-10-30(11-9-29)35(32,33)13-1-12-34-20-6-7-21-18(14-20)15-22-23(26-21)28-24(31)27-22/h2-7,14-15H,1,8-13,16H2,(H2,26,27,28,31)/p+1/fC24H27ClN5O4S/h26,29,31H/q+1
InChI_3D	1S/C24H26ClN5O4S/c25-19-4-2-17(3-5-19)16-29-8-10-30(11-9-29)35(32,33)13-1-12-34-20-6-7-21-18(14-20)15-22-23(26-21)28-24(31)27-22/h2-7,14-15H,1,8-13,16H2,(H2,26,27,28,31)/p+1
AuxInfo	1/1/N:22,1,2,5,6,4,3,17,18,19,20,23,24,7,13,21,9,8,12,11,10,14,15,16,35,27,25,26,28,29,32,30,31,33,34/E:(2,3)(4,5)(8,9)(10,11)(32,33)/F:m/E:m/CRV:35.6/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCNNNN+NOOOOSClHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s7;s1d2;s3d8;s4d7;s5d6;s8;d13;s14;;;;s17;s18;s9;;s22;s22;s14d16;d15s16;s10s15;s17s18s21;s19s20;;;s16;s11s23;s24s29d30d31;s12;s1;s2;s3;s4;s5;s6;s7;s13;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s27;s32;s28;/rC:1.9031,-10.438,0;.5777,-11.5577,0;.8679,.5078,0;;2.5518,-11.2059,0;1.2264,-12.3256,0;.8679,-1.5035,0;1.7371,-1.0057,0;.9193,-10.6178,0;1.7357,0,0;0,-1.0057,0;2.2168,-12.1535,0;2.6037,-1.5046,0;3.4722,-1.0081,0;3.4726,-.0003,0;5.0234,-.5047,0;.0113,-8.0084,0;-1.7235,-8.0109,0;.0099,-7.0033,0;-1.7249,-7.0058,0;.274,-9.8539,0;-.8625,-3.5069,0;-.8639,-2.5069,0;-.8611,-4.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;-.8554,-8.5171,0;-.8582,-6.5069,0;.1404,-5.5055,0;-1.8596,-5.5083,0;6.0234,-.505,0;-.8653,-1.5069,0;-.8596,-5.5069,0;2.8621,-12.9174,0;2.0718,-9.9674,0;.0855,-11.6454,0;.8679,1.0078,0;-.4337,.2487,0;3.0436,-11.116,0;1.0556,-12.7955,0;.8677,-2.0035,0;2.6029,-2.0046,0;.5034,-7.9199,0;.1848,-8.4773,0;-1.8956,-8.4803,0;-2.2158,-7.9238,0;.1794,-6.5329,0;.5025,-7.089,0;-2.2173,-7.0928,0;-1.8957,-6.5358,0;-.1079,-10.1766,0;.6559,-9.5313,0;-.3625,-3.5062,0;-1.3625,-3.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;2.6005,1.0067,0;6.2735,-.0721,0;-1.1769,-8.9,0;
Duplicates	CHEMBL111386_p7_t0;CHEMBL2447997_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111386_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111386_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111386_p7_t0.sdf