CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109911_p7_t0 (10689)

Formula C₂₄H₃₅N₆O₃

MW 455.58

InChIKey JWZFQYXAQWGIJA-IFNAQPCPNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 12

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 2.39

logP 3.8299

PSA 107.81

MR 138.262

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 99.56861

PM7_Total_Energy_ev -5415.76686

PM7_Electronic_Energy_ev -54363.47101

PM7_Dipole_Debye 10.35163

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.461

PM7_LUMO_Energy_ev -3.961

PM7_COSMO_Area_square_ang 426.1

PM7_COSMO_Volue_cubic_ang 572.58

PM7_Electron_Affinity_ev 3.961

PM7_Ionization_Energy_ev 11.461

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -7.711

PM7_Electronigativity_ev 7.711

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 7.927936133333334

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

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

Canonical_SMILES CCC(C[NH+]1CCN(CC1)C(=O)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)CC

InChI 1/C24H34N6O3/c1-3-17(4-2)16-29-9-11-30(12-10-29)24(32)25-8-5-13-33-19-6-7-20-18(14-19)15-21-22(26-20)28-23(31)27-21/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,25,32)(H2,26,27,28,31)/p+1/fC24H35N6O3/h25-26,29,31H/q+1

InChI_3D 1S/C24H34N6O3/c1-3-17(4-2)16-29-9-11-30(12-10-29)24(32)25-8-5-13-33-19-6-7-20-18(14-19)15-21-22(26-20)28-23(31)27-21/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,25,32)(H2,26,27,28,31)/p+1

AuxInfo 1/1/N:16,17,18,19,20,2,1,22,14,15,12,13,23,3,7,21,24,4,6,5,8,9,10,11,30,27,25,26,29,28,32,31,33/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;;s12;s13;;;s16;s17;;;s20;s20;s18s19s21;s8d10;d9s10;s5s9;s11s12s13;s14s15s21;s11s22;d11;s10;s6s23;s1;s2;s3;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s30;s32;s29;/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;.0071,-6.0057,0;.8766,-7.5021,0;-.8582,-7.5045,0;.8781,-8.5072,0;-.8567,-8.5096,0;.2583,-12.4073,0;3.0768,-12.6444,0;1.0222,-11.7619,0;2.4314,-11.8805,0;-.8625,-3.5069,0;1.1407,-10.3527,0;-.8611,-4.5069,0;-.8639,-2.5069,0;1.7861,-11.1166,0;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;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;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;.581,-12.7892,0;-.0644,-12.0253,0;-.1236,-12.73,0;2.6948,-12.967,0;3.4587,-12.3217,0;3.3995,-13.0263,0;.6995,-11.38,0;1.3449,-12.1439,0;2.8134,-11.5578,0;2.0495,-12.2031,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;.7588,-10.6754,0;1.5227,-10.03,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.168,-10.7939,0;2.6005,1.0067,0;-1.2923,-5.7575,0;6.2735,-.0721,0;-.3102,-9.3988,0;

Duplicates CHEMBL109911_p7_t0;CHEMBL1203063_m2_p7_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p7_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p7_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p7_t0.sdf

Formula	C₂₄H₃₅N₆O₃
MW	455.58
InChIKey	JWZFQYXAQWGIJA-IFNAQPCPNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	12
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	2.39
logP	3.8299
PSA	107.81
MR	138.262
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	99.56861
PM7_Total_Energy_ev	-5415.76686
PM7_Electronic_Energy_ev	-54363.47101
PM7_Dipole_Debye	10.35163
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.461
PM7_LUMO_Energy_ev	-3.961
PM7_COSMO_Area_square_ang	426.1
PM7_COSMO_Volue_cubic_ang	572.58
PM7_Electron_Affinity_ev	3.961
PM7_Ionization_Energy_ev	11.461
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-7.711
PM7_Electronigativity_ev	7.711
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	7.927936133333334
OPENEYE_Name	4-(2-ethylbutyl)-~{N}-[3-[(2-hydroxy-4~{H}-imidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazin-4-ium-1-carboxamide
SMILES	c1cc(cc2c1[nH]c-3nc(nc3c2)O)OCCCNC(=O)N4CC[NH+](CC4)CC(CC)CC
Canonical_SMILES	CCC(C[NH+]1CCN(CC1)C(=O)NCCCOc1ccc2c(c1)cc1c([nH]2)nc(n1)O)CC
InChI	1/C24H34N6O3/c1-3-17(4-2)16-29-9-11-30(12-10-29)24(32)25-8-5-13-33-19-6-7-20-18(14-19)15-21-22(26-20)28-23(31)27-21/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,25,32)(H2,26,27,28,31)/p+1/fC24H35N6O3/h25-26,29,31H/q+1
InChI_3D	1S/C24H34N6O3/c1-3-17(4-2)16-29-9-11-30(12-10-29)24(32)25-8-5-13-33-19-6-7-20-18(14-19)15-21-22(26-20)28-23(31)27-21/h6-7,14-15,17H,3-5,8-13,16H2,1-2H3,(H,25,32)(H2,26,27,28,31)/p+1
AuxInfo	1/1/N:16,17,18,19,20,2,1,22,14,15,12,13,23,3,7,21,24,4,6,5,8,9,10,11,30,27,25,26,29,28,32,31,33/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNNNN+NOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s3;s1d4;s2d3;s4;d7;s8;;;;;s12;s13;;;s16;s17;;;s20;s20;s18s19s21;s8d10;d9s10;s5s9;s11s12s13;s14s15s21;s11s22;d11;s10;s6s23;s1;s2;s3;s7;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s27;s30;s32;s29;/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;.0071,-6.0057,0;.8766,-7.5021,0;-.8582,-7.5045,0;.8781,-8.5072,0;-.8567,-8.5096,0;.2583,-12.4073,0;3.0768,-12.6444,0;1.0222,-11.7619,0;2.4314,-11.8805,0;-.8625,-3.5069,0;1.1407,-10.3527,0;-.8611,-4.5069,0;-.8639,-2.5069,0;1.7861,-11.1166,0;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;.8679,1.0078,0;-.4337,.2487,0;.8677,-2.0035,0;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;.581,-12.7892,0;-.0644,-12.0253,0;-.1236,-12.73,0;2.6948,-12.967,0;3.4587,-12.3217,0;3.3995,-13.0263,0;.6995,-11.38,0;1.3449,-12.1439,0;2.8134,-11.5578,0;2.0495,-12.2031,0;-1.3625,-3.5076,0;-.3625,-3.5062,0;.7588,-10.6754,0;1.5227,-10.03,0;-.3611,-4.5062,0;-1.3611,-4.5076,0;-1.3639,-2.5076,0;-.3639,-2.5062,0;2.168,-10.7939,0;2.6005,1.0067,0;-1.2923,-5.7575,0;6.2735,-.0721,0;-.3102,-9.3988,0;
Duplicates	CHEMBL109911_p7_t0;CHEMBL1203063_m2_p7_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p7_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p7_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p7_t0.sdf