CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191419_p0 (2533739)

Formula C₃₀H₄₁N₅O₄

MW 535.69

InChIKey YEAISOQWERLVTR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 80

Number_Heavy_Atoms 39

Number_Rings 5

Number_Bonds 84

Rotat_Bonds 11

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 9

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP 3.89

logP 4.8725

PSA 71.78

MR 164.351

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.39557

PM7_Total_Energy_ev -6349.197

PM7_Electronic_Energy_ev -65018.30459

PM7_Dipole_Debye 7.02025

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.148

PM7_LUMO_Energy_ev -0.434

PM7_COSMO_Area_square_ang 540.45

PM7_COSMO_Volue_cubic_ang 674.12

PM7_Electron_Affinity_ev 0.434

PM7_Ionization_Energy_ev 8.148

PM7_Energy_Gap_ev 7.714

PM7_Global_Hardness_ev 3.857

PM7_Global_Softness_ev 0.25926886180969666

PM7_Chemical_Potential_ev -4.291

PM7_Electronigativity_ev 4.291

PM7_Back_Donation_Energy_ev -0.96425

PM7_Electrophilicity_ev 2.3869174228675134

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

SMILES c1cc(cc(c1c2cn3c(n2)cc(cc3)N4CCN(CC4)C(=O)OC(C)(C)C)OCCCN5CCCC5)OC

Canonical_SMILES COc1ccc(c(c1)OCCCN1CCCC1)c1cn2c(n1)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

InChI_3D 1S/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

AuxInfo 1/0/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)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.638,6.2801,0;7.5047,5.7782,0;5.8958,5.6101,0;7.2975,4.7983,0;-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;6.2983,4.6942,0;-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;6.9321,6.6845,0;6.2663,6.6145,0;7.9802,5.6238,0;7.7083,6.2348,0;5.6022,6.0148,0;5.4621,5.3613,0;7.2973,4.2983,0;7.7947,4.7462,0;-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;

Duplicates CHEMBL5191419_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191419_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191419_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191419_p0.sdf

Formula	C₃₀H₄₁N₅O₄
MW	535.69
InChIKey	YEAISOQWERLVTR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	80
Number_Heavy_Atoms	39
Number_Rings	5
Number_Bonds	84
Rotat_Bonds	11
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	9
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	3.89
logP	4.8725
PSA	71.78
MR	164.351
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.39557
PM7_Total_Energy_ev	-6349.197
PM7_Electronic_Energy_ev	-65018.30459
PM7_Dipole_Debye	7.02025
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.148
PM7_LUMO_Energy_ev	-0.434
PM7_COSMO_Area_square_ang	540.45
PM7_COSMO_Volue_cubic_ang	674.12
PM7_Electron_Affinity_ev	0.434
PM7_Ionization_Energy_ev	8.148
PM7_Energy_Gap_ev	7.714
PM7_Global_Hardness_ev	3.857
PM7_Global_Softness_ev	0.25926886180969666
PM7_Chemical_Potential_ev	-4.291
PM7_Electronigativity_ev	4.291
PM7_Back_Donation_Energy_ev	-0.96425
PM7_Electrophilicity_ev	2.3869174228675134
OPENEYE_Name	~{tert}-butyl 4-[2-[4-methoxy-2-(3-pyrrolidin-1-ylpropoxy)phenyl]imidazo[1,2-a]pyridin-7-yl]piperazine-1-carboxylate
SMILES	c1cc(cc(c1c2cn3c(n2)cc(cc3)N4CCN(CC4)C(=O)OC(C)(C)C)OCCCN5CCCC5)OC
Canonical_SMILES	COc1ccc(c(c1)OCCCN1CCCC1)c1cn2c(n1)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
InChI_3D	1S/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
AuxInfo	1/0/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)/rA:80nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;6.638,6.2801,0;7.5047,5.7782,0;5.8958,5.6101,0;7.2975,4.7983,0;-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;6.2983,4.6942,0;-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;6.9321,6.6845,0;6.2663,6.6145,0;7.9802,5.6238,0;7.7083,6.2348,0;5.6022,6.0148,0;5.4621,5.3613,0;7.2973,4.2983,0;7.7947,4.7462,0;-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;
Duplicates	CHEMBL5191419_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191419_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191419_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191250-0005191499/CHEMBL5191419_p0.sdf