CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109911_p0_t1 (10688)

Formula C₂₄H₃₅N₆O₃

MW 455.58

InChIKey JWZFQYXAQWGIJA-FSCWTHMSNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 68

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 71

Rotat_Bonds 11

Unbranched_Chain 5

Chiral_Centers 0

ONatoms 9

HB_Donor 4

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.4176

PSA 107.55

MR 139.065

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 56.4301

PM7_Total_Energy_ev -5417.52384

PM7_Electronic_Energy_ev -55586.19962

PM7_Dipole_Debye 13.81076

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.259

PM7_LUMO_Energy_ev -3.747

PM7_COSMO_Area_square_ang 413.45

PM7_COSMO_Volue_cubic_ang 574.71

PM7_Electron_Affinity_ev 3.747

PM7_Ionization_Energy_ev 11.259

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -7.503

PM7_Electronigativity_ev 7.503

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 7.494010782747604

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

SMILES c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCNC(=O)N4CC[NH+](CC4)CC(CC)CC

Canonical_SMILES CCC(C[NH+]1CCN(CC1)C(=O)NCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1)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/h25,27-29H/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:16,17,18,19,20,2,1,21,14,15,12,13,23,4,3,22,24,5,8,6,7,9,10,11,29,25,26,27,30,28,31,32,33/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;;s12;s13;;;s16;s17;;s20;;s20;s18s19s22;d6s9;s7s10;s9s10;s11s12s13;s11s21;s14s15s22;d10;d11;s8s23;s1;s2;s3;s4;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;s26;s27;s29;s30;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-.0145,6.0057,0;.8486,7.5058,0;-.8862,7.5008,0;.8457,8.5109,0;-.8891,8.5059,0;.2091,12.4083,0;3.0266,12.6575,0;.9758,11.7662,0;2.3845,11.8909,0;-.8733,3.5032,0;-.8761,4.5032,0;1.1004,10.3575,0;-.8704,2.5032,0;1.7425,11.1242,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-.0174,7.0057,0;-.879,5.5032,0;-.0232,9.0159,0;6.0234,.5007,0;.853,5.5082,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;1.0201,7.0361,0;1.3408,7.5936,0;-1.3789,7.5857,0;-1.055,7.0301,0;1.3382,8.4245,0;1.0172,8.9806,0;-1.0633,8.9745,0;-1.3811,8.4167,0;-.1119,12.025,0;-.1742,12.7293,0;.5302,12.7916,0;2.6432,12.9785,0;3.4099,12.3365,0;3.3476,13.0409,0;1.2968,12.1496,0;.6548,11.3829,0;2.7678,11.5698,0;2.0012,12.2119,0;-1.3733,3.5017,0;-.3733,3.5046,0;-.3761,4.5046,0;-1.3761,4.5017,0;.7171,10.6786,0;1.4837,10.0365,0;-1.3704,2.5017,0;-.3704,2.5046,0;2.1258,10.8032,0;4.586,1.792,0;4.585,-.7898,0;-1.3128,5.7519,0;-.3464,9.3973,0;

Duplicates CHEMBL109911_p0_t1;CHEMBL109911_p7_t1;CHEMBL1203063_m2_p0_t1;CHEMBL1203063_m2_p7_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p0_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p0_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p0_t1.sdf

Formula	C₂₄H₃₅N₆O₃
MW	455.58
InChIKey	JWZFQYXAQWGIJA-FSCWTHMSNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	68
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	71
Rotat_Bonds	11
Unbranched_Chain	5
Chiral_Centers	0
ONatoms	9
HB_Donor	4
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.4176
PSA	107.55
MR	139.065
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	56.4301
PM7_Total_Energy_ev	-5417.52384
PM7_Electronic_Energy_ev	-55586.19962
PM7_Dipole_Debye	13.81076
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.259
PM7_LUMO_Energy_ev	-3.747
PM7_COSMO_Area_square_ang	413.45
PM7_COSMO_Volue_cubic_ang	574.71
PM7_Electron_Affinity_ev	3.747
PM7_Ionization_Energy_ev	11.259
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-7.503
PM7_Electronigativity_ev	7.503
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	7.494010782747604
OPENEYE_Name	4-(2-ethylbutyl)-~{N}-[3-[(2-oxo-1,3-dihydroimidazo[4,5-b]quinolin-7-yl)oxy]propyl]piperazin-4-ium-1-carboxamide
SMILES	c1cc(cc2c1nc3c(c2)[nH]c(=O)[nH]3)OCCCNC(=O)N4CC[NH+](CC4)CC(CC)CC
Canonical_SMILES	CCC(C[NH+]1CCN(CC1)C(=O)NCCCOc1ccc2c(c1)cc1c(n2)[nH]c(=O)[nH]1)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/h25,27-29H/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:16,17,18,19,20,2,1,21,14,15,12,13,23,4,3,22,24,5,8,6,7,9,10,11,29,25,26,27,30,28,31,32,33/E:(1,2)(3,4)(9,10)(11,12)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCNNNNNN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3s4;s1s5;s3;s2d4;d7;;;;;s12;s13;;;s16;s17;;s20;;s20;s18s19s22;d6s9;s7s10;s9s10;s11s12s13;s11s21;s14s15s22;d10;d11;s8s23;s1;s2;s3;s4;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;s26;s27;s29;s30;/rC:.8679,-.4978,0;;2.6012,1.5124,0;.8679,1.5135,0;1.7357,1.0057,0;1.7371,0,0;3.4726,1.0054,0;0,1.0057,0;3.4722,-.0024,0;5.0234,.501,0;-.0145,6.0057,0;.8486,7.5058,0;-.8862,7.5008,0;.8457,8.5109,0;-.8891,8.5059,0;.2091,12.4083,0;3.0266,12.6575,0;.9758,11.7662,0;2.3845,11.8909,0;-.8733,3.5032,0;-.8761,4.5032,0;1.1004,10.3575,0;-.8704,2.5032,0;1.7425,11.1242,0;2.6037,-.4989,0;4.4313,1.3165,0;4.4307,-.3142,0;-.0174,7.0057,0;-.879,5.5032,0;-.0232,9.0159,0;6.0234,.5007,0;.853,5.5082,0;-.8675,1.5032,0;.8677,-.9978,0;-.4327,-.2506,0;2.6005,2.0124,0;.8679,2.0135,0;1.0201,7.0361,0;1.3408,7.5936,0;-1.3789,7.5857,0;-1.055,7.0301,0;1.3382,8.4245,0;1.0172,8.9806,0;-1.0633,8.9745,0;-1.3811,8.4167,0;-.1119,12.025,0;-.1742,12.7293,0;.5302,12.7916,0;2.6432,12.9785,0;3.4099,12.3365,0;3.3476,13.0409,0;1.2968,12.1496,0;.6548,11.3829,0;2.7678,11.5698,0;2.0012,12.2119,0;-1.3733,3.5017,0;-.3733,3.5046,0;-.3761,4.5046,0;-1.3761,4.5017,0;.7171,10.6786,0;1.4837,10.0365,0;-1.3704,2.5017,0;-.3704,2.5046,0;2.1258,10.8032,0;4.586,1.792,0;4.585,-.7898,0;-1.3128,5.7519,0;-.3464,9.3973,0;
Duplicates	CHEMBL109911_p0_t1;CHEMBL109911_p7_t1;CHEMBL1203063_m2_p0_t1;CHEMBL1203063_m2_p7_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p0_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p0_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109911_p0_t1.sdf