CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189243_p0 (2531305)

Formula C₂₅H₃₃N₅O₂

MW 435.57

InChIKey HNAOUDHYGDCBQL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.54

logP 3.6159

PSA 54.27

MR 138.51

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 28.47837

PM7_Total_Energy_ev -5035.29727

PM7_Electronic_Energy_ev -48275.96159

PM7_Dipole_Debye 4.86993

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.065

PM7_LUMO_Energy_ev -0.378

PM7_COSMO_Area_square_ang 442.72

PM7_COSMO_Volue_cubic_ang 543.88

PM7_Electron_Affinity_ev 0.378

PM7_Ionization_Energy_ev 8.065

PM7_Energy_Gap_ev 7.687

PM7_Global_Hardness_ev 3.8435

PM7_Global_Softness_ev 0.2601795238714713

PM7_Chemical_Potential_ev -4.2215

PM7_Electronigativity_ev 4.2215

PM7_Back_Donation_Energy_ev -0.960875

PM7_Electrophilicity_ev 2.318337745544426

OPENEYE_Name 2-[4-methoxy-2-(3-pyrrolidin-1-ylpropoxy)phenyl]-7-piperazin-1-yl-imidazo[1,2-a]pyridine

SMILES c1cc(cc(c1c2cn3c(n2)cc(cc3)N4CCNCC4)OCCCN5CCCC5)OC

Canonical_SMILES COc1ccc(c(c1)OCCCN1CCCC1)c1cn2c(n1)cc(cc2)N1CCNCC1

InChI 1/C25H33N5O2/c1-31-21-5-6-22(24(18-21)32-16-4-12-28-10-2-3-11-28)23-19-30-13-7-20(17-25(30)27-23)29-14-8-26-9-15-29/h5-7,13,17-19,26H,2-4,8-12,14-16H2,1H3

InChI_3D 1S/C25H33N5O2/c1-31-21-5-6-22(24(18-21)32-16-4-12-28-10-2-3-11-28)23-19-30-13-7-20(17-25(30)27-23)29-14-8-26-9-15-29/h5-7,13,17-19,26H,2-4,8-12,14-16H2,1H3

AuxInfo 1/0/N:22,14,15,23,2,1,11,18,19,16,17,24,12,20,21,25,10,3,4,13,6,5,8,7,9,28,26,30,29,27,31,32/E:(2,3)(8,9)(10,11)(14,15)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;s14;s14;s15;;;s18;s19;;;s23;s23;s8d9;s4s9s12;s18s19;s13s20s21;s16s17s24;s6s22;s7s25;s1;s2;s3;s4;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;/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;6.638,6.2801,0;7.5047,5.7782,0;5.8958,5.6101,0;7.2975,4.7983,0;-2.609,-1.5146,0;-1.7395,-3.0157,0;-1.7392,-1.0108,0;-.8697,-2.512,0;7.7947,.3471,0;5.2933,2.9651,0;5.7958,3.8296,0;4.7908,2.1005,0;2.6938,-1.3184,0;1.736,0,0;-2.6048,-2.5146,0;-.8653,-1.507,0;6.2983,4.6942,0;7.2909,-.5167,0;4.2883,1.2359,0;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;-3.1011,-1.603,0;-2.7811,-1.0451,0;-1.4179,-3.3986,0;-2.061,-3.3986,0;-2.0619,-.6288,0;-1.4199,-.6261,0;-.3771,-2.4263,0;-.699,-2.9819,0;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;-3.0375,-2.7652,0;

Duplicates CHEMBL5189243_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189243_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189243_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189243_p0.sdf

Formula	C₂₅H₃₃N₅O₂
MW	435.57
InChIKey	HNAOUDHYGDCBQL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.54
logP	3.6159
PSA	54.27
MR	138.51
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	28.47837
PM7_Total_Energy_ev	-5035.29727
PM7_Electronic_Energy_ev	-48275.96159
PM7_Dipole_Debye	4.86993
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.065
PM7_LUMO_Energy_ev	-0.378
PM7_COSMO_Area_square_ang	442.72
PM7_COSMO_Volue_cubic_ang	543.88
PM7_Electron_Affinity_ev	0.378
PM7_Ionization_Energy_ev	8.065
PM7_Energy_Gap_ev	7.687
PM7_Global_Hardness_ev	3.8435
PM7_Global_Softness_ev	0.2601795238714713
PM7_Chemical_Potential_ev	-4.2215
PM7_Electronigativity_ev	4.2215
PM7_Back_Donation_Energy_ev	-0.960875
PM7_Electrophilicity_ev	2.318337745544426
OPENEYE_Name	2-[4-methoxy-2-(3-pyrrolidin-1-ylpropoxy)phenyl]-7-piperazin-1-yl-imidazo[1,2-a]pyridine
SMILES	c1cc(cc(c1c2cn3c(n2)cc(cc3)N4CCNCC4)OCCCN5CCCC5)OC
Canonical_SMILES	COc1ccc(c(c1)OCCCN1CCCC1)c1cn2c(n1)cc(cc2)N1CCNCC1
InChI	1/C25H33N5O2/c1-31-21-5-6-22(24(18-21)32-16-4-12-28-10-2-3-11-28)23-19-30-13-7-20(17-25(30)27-23)29-14-8-26-9-15-29/h5-7,13,17-19,26H,2-4,8-12,14-16H2,1H3
InChI_3D	1S/C25H33N5O2/c1-31-21-5-6-22(24(18-21)32-16-4-12-28-10-2-3-11-28)23-19-30-13-7-20(17-25(30)27-23)29-14-8-26-9-15-29/h5-7,13,17-19,26H,2-4,8-12,14-16H2,1H3
AuxInfo	1/0/N:22,14,15,23,2,1,11,18,19,16,17,24,12,20,21,25,10,3,4,13,6,5,8,7,9,28,26,30,29,27,31,32/E:(2,3)(8,9)(10,11)(14,15)/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;s14;s14;s15;;;s18;s19;;;s23;s23;s8d9;s4s9s12;s18s19;s13s20s21;s16s17s24;s6s22;s7s25;s1;s2;s3;s4;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s24;s24;s25;s25;s28;/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;6.638,6.2801,0;7.5047,5.7782,0;5.8958,5.6101,0;7.2975,4.7983,0;-2.609,-1.5146,0;-1.7395,-3.0157,0;-1.7392,-1.0108,0;-.8697,-2.512,0;7.7947,.3471,0;5.2933,2.9651,0;5.7958,3.8296,0;4.7908,2.1005,0;2.6938,-1.3184,0;1.736,0,0;-2.6048,-2.5146,0;-.8653,-1.507,0;6.2983,4.6942,0;7.2909,-.5167,0;4.2883,1.2359,0;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;-3.1011,-1.603,0;-2.7811,-1.0451,0;-1.4179,-3.3986,0;-2.061,-3.3986,0;-2.0619,-.6288,0;-1.4199,-.6261,0;-.3771,-2.4263,0;-.699,-2.9819,0;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;-3.0375,-2.7652,0;
Duplicates	CHEMBL5189243_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189243_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189243_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189243_p0.sdf