CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111292_p7_t0 (12287)

Formula C₂₃H₂₇N₆O₃S

MW 467.56

InChIKey OBZAYJNYDSVKDP-KUHCHOTHNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 60

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 64

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 4

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 3.6554

PSA 136.05

MR 136.591

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 157.7287

PM7_Total_Energy_ev -5360.54812

PM7_Electronic_Energy_ev -51634.24825

PM7_Dipole_Debye 11.56569

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.409

PM7_LUMO_Energy_ev -3.964

PM7_COSMO_Area_square_ang 408.58

PM7_COSMO_Volue_cubic_ang 559.78

PM7_Electron_Affinity_ev 3.964

PM7_Ionization_Energy_ev 11.409

PM7_Energy_Gap_ev 7.445

PM7_Global_Hardness_ev 3.7225

PM7_Global_Softness_ev 0.2686366689053056

PM7_Chemical_Potential_ev -7.6865

PM7_Electronigativity_ev 7.6865

PM7_Back_Donation_Energy_ev -0.930625

PM7_Electrophilicity_ev 7.9358337474815315

OPENEYE_Name ~{N}-[3-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]propyl]-4-(3-thienylmethyl)piperazin-4-ium-1-carboxamide

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCNC(=O)N4CC[NH+](CC4)Cc5ccsc5

Canonical_SMILES O=C(N1CC[NH+](CC1)Cc1cscc1)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O

InChI 1/C23H26N6O3S/c30-22-26-20-13-17-12-18(2-3-19(17)25-21(20)27-22)32-10-1-5-24-23(31)29-8-6-28(7-9-29)14-16-4-11-33-15-16/h2-4,11-13,15H,1,5-10,14H2,(H,24,31)(H2,25,26,27,30)/p+1/fC23H27N6O3S/h24-25,28,30H/q+1

InChI_3D 1S/C23H26N6O3S/c30-22-26-20-13-17-12-18(2-3-19(17)25-21(20)27-22)32-10-1-5-24-23(31)29-8-6-28(7-9-29)14-16-4-11-33-15-16/h2-4,11-13,15H,1,5-10,14H2,(H,24,31)(H2,25,26,27,30)/p+1

AuxInfo 1/1/N:21,2,1,3,22,18,19,16,17,23,5,4,11,20,6,8,7,10,9,12,13,14,15,29,26,24,25,28,27,31,30,32,33/E:(6,7)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;s3d6;s1d7;s2d4;s7;d11;s12;;;;;s16;s17;s8;;s21;s21;s12d14;d13s14;s9s13;s15s16s17;s18s19s20;s15s22;d15;s14;s10s23;s5s6;s1;s2;s3;s4;s5;s6;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s29;s31;s28;/rC:.8679,.5078,0;;2.7848,-11.0422,0;.8679,-1.5035,0;3.1612,-11.9686,0;1.5459,-12.0889,0;1.7371,-1.0057,0;1.7861,-11.1166,0;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;.0071,-6.0057,0;.8766,-7.5021,0;-.8582,-7.5045,0;.8781,-8.5072,0;-.8567,-8.5096,0;1.1407,-10.3527,0;-.8625,-3.5069,0;-.8611,-4.5069,0;-.8639,-2.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;.0085,-7.0057,0;.0114,-9.0159,0;-.8596,-5.5069,0;.8724,-5.5045,0;6.0234,-.505,0;-.8653,-1.5069,0;2.4,-12.6177,0;.8679,1.0078,0;-.4337,.2487,0;3.0484,-10.6173,0;.8677,-2.0035,0;3.6469,-12.0871,0;1.0829,-12.2777,0;2.6029,-2.0046,0;1.0461,-7.0317,0;1.3692,-7.5877,0;-1.3505,-7.5916,0;-1.029,-7.0346,0;1.3702,-8.4187,0;1.0515,-8.9761,0;-1.0289,-8.9791,0;-1.3491,-8.4226,0;.7588,-10.6754,0;1.5227,-10.03,0;-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;2.6005,1.0067,0;-1.2923,-5.7575,0;6.2735,-.0721,0;-.3102,-9.3988,0;

Duplicates CHEMBL111292_p7_t0;CHEMBL1203062_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p7_t0.sdf

Formula	C₂₃H₂₇N₆O₃S
MW	467.56
InChIKey	OBZAYJNYDSVKDP-KUHCHOTHNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	60
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	64
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	4
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	3.6554
PSA	136.05
MR	136.591
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	157.7287
PM7_Total_Energy_ev	-5360.54812
PM7_Electronic_Energy_ev	-51634.24825
PM7_Dipole_Debye	11.56569
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.409
PM7_LUMO_Energy_ev	-3.964
PM7_COSMO_Area_square_ang	408.58
PM7_COSMO_Volue_cubic_ang	559.78
PM7_Electron_Affinity_ev	3.964
PM7_Ionization_Energy_ev	11.409
PM7_Energy_Gap_ev	7.445
PM7_Global_Hardness_ev	3.7225
PM7_Global_Softness_ev	0.2686366689053056
PM7_Chemical_Potential_ev	-7.6865
PM7_Electronigativity_ev	7.6865
PM7_Back_Donation_Energy_ev	-0.930625
PM7_Electrophilicity_ev	7.9358337474815315
OPENEYE_Name	~{N}-[3-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]propyl]-4-(3-thienylmethyl)piperazin-4-ium-1-carboxamide
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCNC(=O)N4CC[NH+](CC4)Cc5ccsc5
Canonical_SMILES	O=C(N1CC[NH+](CC1)Cc1cscc1)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O
InChI	1/C23H26N6O3S/c30-22-26-20-13-17-12-18(2-3-19(17)25-21(20)27-22)32-10-1-5-24-23(31)29-8-6-28(7-9-29)14-16-4-11-33-15-16/h2-4,11-13,15H,1,5-10,14H2,(H,24,31)(H2,25,26,27,30)/p+1/fC23H27N6O3S/h24-25,28,30H/q+1
InChI_3D	1S/C23H26N6O3S/c30-22-26-20-13-17-12-18(2-3-19(17)25-21(20)27-22)32-10-1-5-24-23(31)29-8-6-28(7-9-29)14-16-4-11-33-15-16/h2-4,11-13,15H,1,5-10,14H2,(H,24,31)(H2,25,26,27,30)/p+1
AuxInfo	1/1/N:21,2,1,3,22,18,19,16,17,23,5,4,11,20,6,8,7,10,9,12,13,14,15,29,26,24,25,28,27,31,30,32,33/E:(6,7)(8,9)/F:m/E:m/rA:60nCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;;s4;s3d6;s1d7;s2d4;s7;d11;s12;;;;;s16;s17;s8;;s21;s21;s12d14;d13s14;s9s13;s15s16s17;s18s19s20;s15s22;d15;s14;s10s23;s5s6;s1;s2;s3;s4;s5;s6;s11;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s26;s29;s31;s28;/rC:.8679,.5078,0;;2.7848,-11.0422,0;.8679,-1.5035,0;3.1612,-11.9686,0;1.5459,-12.0889,0;1.7371,-1.0057,0;1.7861,-11.1166,0;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;.0071,-6.0057,0;.8766,-7.5021,0;-.8582,-7.5045,0;.8781,-8.5072,0;-.8567,-8.5096,0;1.1407,-10.3527,0;-.8625,-3.5069,0;-.8611,-4.5069,0;-.8639,-2.5069,0;4.4307,-1.3199,0;4.4313,.3108,0;2.6012,.5067,0;.0085,-7.0057,0;.0114,-9.0159,0;-.8596,-5.5069,0;.8724,-5.5045,0;6.0234,-.505,0;-.8653,-1.5069,0;2.4,-12.6177,0;.8679,1.0078,0;-.4337,.2487,0;3.0484,-10.6173,0;.8677,-2.0035,0;3.6469,-12.0871,0;1.0829,-12.2777,0;2.6029,-2.0046,0;1.0461,-7.0317,0;1.3692,-7.5877,0;-1.3505,-7.5916,0;-1.029,-7.0346,0;1.3702,-8.4187,0;1.0515,-8.9761,0;-1.0289,-8.9791,0;-1.3491,-8.4226,0;.7588,-10.6754,0;1.5227,-10.03,0;-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;2.6005,1.0067,0;-1.2923,-5.7575,0;6.2735,-.0721,0;-.3102,-9.3988,0;
Duplicates	CHEMBL111292_p7_t0;CHEMBL1203062_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p7_t0.sdf