CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189243_p7 (2531306)

Formula C₂₅H₃₆N₅O₂

MW 438.59

InChIKey HNAOUDHYGDCBQL-UATMYBNUNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 68

Number_Heavy_Atoms 32

Number_Rings 5

Number_Bonds 72

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 2.86

logP 4.2585

PSA 62.95

MR 141.398

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 563.25576

PM7_Total_Energy_ev -5052.26013

PM7_Electronic_Energy_ev -46248.21347

PM7_Dipole_Debye 24.00912

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.349

PM7_LUMO_Energy_ev -8.242

PM7_COSMO_Area_square_ang 480.24

PM7_COSMO_Volue_cubic_ang 548.96

PM7_Electron_Affinity_ev 8.242

PM7_Ionization_Energy_ev 15.349

PM7_Energy_Gap_ev 7.107

PM7_Global_Hardness_ev 3.5535

PM7_Global_Softness_ev 0.28141269171239625

PM7_Chemical_Potential_ev -11.7955

PM7_Electronigativity_ev 11.7955

PM7_Back_Donation_Energy_ev -0.888375

PM7_Electrophilicity_ev 19.577011432390602

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

SMILES c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)N4CC[NH2+]CC4)OCCC[NH+]5CCCC5)OC

Canonical_SMILES COc1ccc(c(c1)OCCC[NH+]1CCCC1)c1cn2c([nH]1)cc(cc2)N1CC[NH2+]CC1

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/p+3/fC25H36N5O2/h26-28H/q+3

InChI_3D 1S/C25H34N5O2/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/h5-7,13,17-19,26-27H,2-4,8-12,14-16H2,1H3/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s28;s30;/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;5.8656,6.748,0;6.8454,6.9555,0;5.763,5.7534,0;7.3476,6.089,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;-.8612,-2.507,0;-1.7307,-1.0058,0;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;6.6751,5.3426,0;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;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;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;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;-2.7742,-2.985,0;2.8483,-1.7939,0;-3.0972,-2.4275,0;7.0792,5.0481,0;

Duplicates CHEMBL5189243_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189243_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189243_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189243_p7.sdf

Formula	C₂₅H₃₆N₅O₂
MW	438.59
InChIKey	HNAOUDHYGDCBQL-UATMYBNUNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	68
Number_Heavy_Atoms	32
Number_Rings	5
Number_Bonds	72
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	2.86
logP	4.2585
PSA	62.95
MR	141.398
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	563.25576
PM7_Total_Energy_ev	-5052.26013
PM7_Electronic_Energy_ev	-46248.21347
PM7_Dipole_Debye	24.00912
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.349
PM7_LUMO_Energy_ev	-8.242
PM7_COSMO_Area_square_ang	480.24
PM7_COSMO_Volue_cubic_ang	548.96
PM7_Electron_Affinity_ev	8.242
PM7_Ionization_Energy_ev	15.349
PM7_Energy_Gap_ev	7.107
PM7_Global_Hardness_ev	3.5535
PM7_Global_Softness_ev	0.28141269171239625
PM7_Chemical_Potential_ev	-11.7955
PM7_Electronigativity_ev	11.7955
PM7_Back_Donation_Energy_ev	-0.888375
PM7_Electrophilicity_ev	19.577011432390602
OPENEYE_Name	2-[4-methoxy-2-(3-pyrrolidin-1-ium-1-ylpropoxy)phenyl]-7-piperazin-4-ium-1-yl-imidazo[1,2-a]pyridin-1-ium
SMILES	c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)N4CC[NH2+]CC4)OCCC[NH+]5CCCC5)OC
Canonical_SMILES	COc1ccc(c(c1)OCCC[NH+]1CCCC1)c1cn2c([nH]1)cc(cc2)N1CC[NH2+]CC1
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/p+3/fC25H36N5O2/h26-28H/q+3
InChI_3D	1S/C25H34N5O2/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/h5-7,13,17-19,26-27H,2-4,8-12,14-16H2,1H3/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:68nCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s26;s28;s30;/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;5.8656,6.748,0;6.8454,6.9555,0;5.763,5.7534,0;7.3476,6.089,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;-.8612,-2.507,0;-1.7307,-1.0058,0;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;6.6751,5.3426,0;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;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;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;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;-2.7742,-2.985,0;2.8483,-1.7939,0;-3.0972,-2.4275,0;7.0792,5.0481,0;
Duplicates	CHEMBL5189243_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189243_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189243_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189000-0005189249/CHEMBL5189243_p7.sdf