CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191419_p7 (2533740)

Formula C₃₀H₄₃N₅O₄

MW 537.7

InChIKey YEAISOQWERLVTR-DXYFLKDVNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 82

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 86

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 4.22

logP 5.3009

PSA 75.88

MR 166.276

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 222.85844

PM7_Total_Energy_ev -6362.71348

PM7_Electronic_Energy_ev -62804.19703

PM7_Dipole_Debye 25.85756

PM7_Point_Group C1

PM7_HOMO_Energy_ev -12.797

PM7_LUMO_Energy_ev -5.793

PM7_COSMO_Area_square_ang 578.78

PM7_COSMO_Volue_cubic_ang 677.9

PM7_Electron_Affinity_ev 5.793

PM7_Ionization_Energy_ev 12.797

PM7_Energy_Gap_ev 7.004

PM7_Global_Hardness_ev 3.502

PM7_Global_Softness_ev 0.2855511136493432

PM7_Chemical_Potential_ev -9.295

PM7_Electronigativity_ev 9.295

PM7_Back_Donation_Energy_ev -0.8755

PM7_Electrophilicity_ev 12.335383352370075

OPENEYE_Name ~{tert}-butyl 4-[2-[4-methoxy-2-(3-pyrrolidin-1-ium-1-ylpropoxy)phenyl]imidazo[1,2-a]pyridin-1-ium-7-yl]piperazine-1-carboxylate

SMILES c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)N4CCN(CC4)C(=O)OC(C)(C)C)OCCC[NH+]5CCCC5)OC

Canonical_SMILES COc1ccc(c(c1)OCCC[NH+]1CCCC1)c1cn2c([nH]1)cc(cc2)N1CCN(CC1)C(=O)OC(C)(C)C

InChI 1/C30H41N5O4/c1-30(2,3)39-29(36)34-17-15-33(16-18-34)23-10-14-35-22-26(31-28(35)20-23)25-9-8-24(37-4)21-27(25)38-19-7-13-32-11-5-6-12-32/h8-10,14,20-22H,5-7,11-13,15-19H2,1-4H3/p+2/fC30H43N5O4/h31-32H/q+2

InChI_3D 1S/C30H42N5O4/c1-30(2,3)39-29(36)34-17-15-33(16-18-34)23-10-14-35-22-26(31-28(35)20-23)25-9-8-24(37-4)21-27(25)38-19-7-13-32-11-5-6-12-32/h8-10,14,20-22,31H,5-7,11-13,15-19H2,1-4H3/p+1

AuxInfo 1/1/N:23,24,25,26,15,16,27,2,1,11,17,18,28,12,19,20,21,22,29,10,3,4,13,6,5,8,7,9,14,30,31,35,33,34,32,36,37,38,39/E:(1,2,3)(5,6)(11,12)(15,16)(17,18)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s15;s15;s16;;;s19;s20;;;;;;s27;s27;s23s24s25;s8d9;s4s9s12;s13s19s20;s14s21s22;s17s18s28;d14;s6s26;s7s29;s14s30;s1;s2;s3;s4;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s31;s35;/rC:4.7859,-1.3755,0;5.7859,-1.3755,0;5.7909,.3596,0;2.6938,.311,0;4.2858,-.5035,0;6.2909,-.5124,0;4.7858,.3684,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-3.4701,-3.0158,0;5.8656,6.748,0;6.8454,6.9555,0;5.763,5.7534,0;7.3476,6.089,0;-1.7307,-1.0058,0;-.8612,-2.507,0;-2.6004,-1.5096,0;-1.7309,-3.0108,0;-6.0675,-3.5194,0;-4.701,-3.8835,0;-5.7034,-2.1529,0;7.7947,.3471,0;5.2933,2.9651,0;5.7958,3.8296,0;4.7908,2.1005,0;-5.2022,-3.0182,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;-2.6048,-2.5146,0;6.6751,5.3426,0;-3.4687,-4.0158,0;7.2909,-.5167,0;4.2883,1.2359,0;-4.3368,-2.517,0;4.5353,-1.8082,0;6.0347,-1.8092,0;6.0434,.7912,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;5.8132,7.2453,0;5.3656,6.7475,0;7.3019,7.1593,0;6.6908,7.431,0;5.2739,5.8574,0;5.6074,5.2782,0;7.6823,5.7175,0;7.7518,6.3833,0;-1.4091,-.623,0;-2.0522,-.623,0;-.6891,-2.9764,0;-.369,-2.4186,0;-2.7712,-1.0397,0;-3.093,-1.5952,0;-2.0503,-3.3955,0;-1.4082,-3.3927,0;-6.3181,-3.0868,0;-5.8169,-3.9521,0;-6.5002,-3.77,0;-5.1336,-4.1341,0;-4.2683,-3.6329,0;-4.4503,-4.3162,0;-5.2707,-1.9023,0;-6.136,-2.4035,0;-5.954,-1.7202,0;7.3628,.599,0;8.2266,.0953,0;8.0466,.7791,0;4.861,3.2163,0;5.7256,2.7138,0;6.2281,3.5784,0;5.3635,4.0809,0;4.3585,2.3517,0;5.223,1.8492,0;2.8483,-1.7939,0;7.0792,5.0481,0;

Duplicates CHEMBL5191419_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191419_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191419_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191419_p7.sdf

Formula	C₃₀H₄₃N₅O₄
MW	537.7
InChIKey	YEAISOQWERLVTR-DXYFLKDVNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	82
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	86
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	4.22
logP	5.3009
PSA	75.88
MR	166.276
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	222.85844
PM7_Total_Energy_ev	-6362.71348
PM7_Electronic_Energy_ev	-62804.19703
PM7_Dipole_Debye	25.85756
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-12.797
PM7_LUMO_Energy_ev	-5.793
PM7_COSMO_Area_square_ang	578.78
PM7_COSMO_Volue_cubic_ang	677.9
PM7_Electron_Affinity_ev	5.793
PM7_Ionization_Energy_ev	12.797
PM7_Energy_Gap_ev	7.004
PM7_Global_Hardness_ev	3.502
PM7_Global_Softness_ev	0.2855511136493432
PM7_Chemical_Potential_ev	-9.295
PM7_Electronigativity_ev	9.295
PM7_Back_Donation_Energy_ev	-0.8755
PM7_Electrophilicity_ev	12.335383352370075
OPENEYE_Name	~{tert}-butyl 4-[2-[4-methoxy-2-(3-pyrrolidin-1-ium-1-ylpropoxy)phenyl]imidazo[1,2-a]pyridin-1-ium-7-yl]piperazine-1-carboxylate
SMILES	c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)N4CCN(CC4)C(=O)OC(C)(C)C)OCCC[NH+]5CCCC5)OC
Canonical_SMILES	COc1ccc(c(c1)OCCC[NH+]1CCCC1)c1cn2c([nH]1)cc(cc2)N1CCN(CC1)C(=O)OC(C)(C)C
InChI	1/C30H41N5O4/c1-30(2,3)39-29(36)34-17-15-33(16-18-34)23-10-14-35-22-26(31-28(35)20-23)25-9-8-24(37-4)21-27(25)38-19-7-13-32-11-5-6-12-32/h8-10,14,20-22H,5-7,11-13,15-19H2,1-4H3/p+2/fC30H43N5O4/h31-32H/q+2
InChI_3D	1S/C30H42N5O4/c1-30(2,3)39-29(36)34-17-15-33(16-18-34)23-10-14-35-22-26(31-28(35)20-23)25-9-8-24(37-4)21-27(25)38-19-7-13-32-11-5-6-12-32/h8-10,14,20-22,31H,5-7,11-13,15-19H2,1-4H3/p+1
AuxInfo	1/1/N:23,24,25,26,15,16,27,2,1,11,17,18,28,12,19,20,21,22,29,10,3,4,13,6,5,8,7,9,14,30,31,35,33,34,32,36,37,38,39/E:(1,2,3)(5,6)(11,12)(15,16)(17,18)/F:m/E:m/rA:82nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+NNNN+OOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s15;s15;s16;;;s19;s20;;;;;;s27;s27;s23s24s25;s8d9;s4s9s12;s13s19s20;s14s21s22;s17s18s28;d14;s6s26;s7s29;s14s30;s1;s2;s3;s4;s10;s11;s12;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s28;s28;s29;s29;s31;s35;/rC:4.7859,-1.3755,0;5.7859,-1.3755,0;5.7909,.3596,0;2.6938,.311,0;4.2858,-.5035,0;6.2909,-.5124,0;4.7858,.3684,0;3.2858,-.5036,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-3.4701,-3.0158,0;5.8656,6.748,0;6.8454,6.9555,0;5.763,5.7534,0;7.3476,6.089,0;-1.7307,-1.0058,0;-.8612,-2.507,0;-2.6004,-1.5096,0;-1.7309,-3.0108,0;-6.0675,-3.5194,0;-4.701,-3.8835,0;-5.7034,-2.1529,0;7.7947,.3471,0;5.2933,2.9651,0;5.7958,3.8296,0;4.7908,2.1005,0;-5.2022,-3.0182,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;-2.6048,-2.5146,0;6.6751,5.3426,0;-3.4687,-4.0158,0;7.2909,-.5167,0;4.2883,1.2359,0;-4.3368,-2.517,0;4.5353,-1.8082,0;6.0347,-1.8092,0;6.0434,.7912,0;2.8483,.7865,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;5.8132,7.2453,0;5.3656,6.7475,0;7.3019,7.1593,0;6.6908,7.431,0;5.2739,5.8574,0;5.6074,5.2782,0;7.6823,5.7175,0;7.7518,6.3833,0;-1.4091,-.623,0;-2.0522,-.623,0;-.6891,-2.9764,0;-.369,-2.4186,0;-2.7712,-1.0397,0;-3.093,-1.5952,0;-2.0503,-3.3955,0;-1.4082,-3.3927,0;-6.3181,-3.0868,0;-5.8169,-3.9521,0;-6.5002,-3.77,0;-5.1336,-4.1341,0;-4.2683,-3.6329,0;-4.4503,-4.3162,0;-5.2707,-1.9023,0;-6.136,-2.4035,0;-5.954,-1.7202,0;7.3628,.599,0;8.2266,.0953,0;8.0466,.7791,0;4.861,3.2163,0;5.7256,2.7138,0;6.2281,3.5784,0;5.3635,4.0809,0;4.3585,2.3517,0;5.223,1.8492,0;2.8483,-1.7939,0;7.0792,5.0481,0;
Duplicates	CHEMBL5191419_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191419_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191419_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191419_p7.sdf