CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111292_p0_t0 (12285)

Formula C₂₃H₂₆N₆O₃S

MW 466.56

InChIKey OBZAYJNYDSVKDP-PAXXRPRPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 59

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 63

Rotat_Bonds 10

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 3.4412

PSA 134.85

MR 135.628

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 24.55431

PM7_Total_Energy_ev -5353.31056

PM7_Electronic_Energy_ev -46208.45768

PM7_Dipole_Debye 4.44479

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.983

PM7_LUMO_Energy_ev -1.584

PM7_COSMO_Area_square_ang 467.81

PM7_COSMO_Volue_cubic_ang 540.89

PM7_Electron_Affinity_ev 1.584

PM7_Ionization_Energy_ev 8.983

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -5.2835

PM7_Electronigativity_ev 5.2835

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 3.772857446952291

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

SMILES c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCNC(=O)N4CCN(CC4)Cc5ccsc5

Canonical_SMILES O=C(N1CCN(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)/f/h24-25,30H

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)

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:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8679,.5078,0;;.826,-11.6024,0;.8679,-1.5035,0;.517,-12.5534,0;-.7959,-11.6048,0;1.7371,-1.0057,0;.0142,-11.0159,0;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;.0128,-10.0159,0;-.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;-.4834,-12.5595,0;.8679,1.0078,0;-.4337,.2487,0;1.3013,-11.4473,0;.8677,-2.0035,0;.8121,-12.957,0;-1.2717,-11.4508,0;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;-.4872,-10.0166,0;.5128,-10.0152,0;-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;

Duplicates CHEMBL111292_p0_t0;CHEMBL1203062_m2_p0_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p0_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p0_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p0_t0.sdf

Formula	C₂₃H₂₆N₆O₃S
MW	466.56
InChIKey	OBZAYJNYDSVKDP-PAXXRPRPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	59
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	63
Rotat_Bonds	10
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	3.4412
PSA	134.85
MR	135.628
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	24.55431
PM7_Total_Energy_ev	-5353.31056
PM7_Electronic_Energy_ev	-46208.45768
PM7_Dipole_Debye	4.44479
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.983
PM7_LUMO_Energy_ev	-1.584
PM7_COSMO_Area_square_ang	467.81
PM7_COSMO_Volue_cubic_ang	540.89
PM7_Electron_Affinity_ev	1.584
PM7_Ionization_Energy_ev	8.983
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-5.2835
PM7_Electronigativity_ev	5.2835
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	3.772857446952291
OPENEYE_Name	~{N}-[3-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]propyl]-4-(3-thienylmethyl)piperazine-1-carboxamide
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCNC(=O)N4CCN(CC4)Cc5ccsc5
Canonical_SMILES	O=C(N1CCN(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)/f/h24-25,30H
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)
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:59nCCCCCCCCCCCCCCCCCCCCCCCNNNNNNOOOSHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/rC:.8679,.5078,0;;.826,-11.6024,0;.8679,-1.5035,0;.517,-12.5534,0;-.7959,-11.6048,0;1.7371,-1.0057,0;.0142,-11.0159,0;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;.0128,-10.0159,0;-.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;-.4834,-12.5595,0;.8679,1.0078,0;-.4337,.2487,0;1.3013,-11.4473,0;.8677,-2.0035,0;.8121,-12.957,0;-1.2717,-11.4508,0;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;-.4872,-10.0166,0;.5128,-10.0152,0;-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;
Duplicates	CHEMBL111292_p0_t0;CHEMBL1203062_m2_p0_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p0_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p0_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111250-0000111499/CHEMBL111292_p0_t0.sdf