CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197857_p7 (2540763)

Formula C₂₅H₃₆N₅O₃

MW 454.59

InChIKey VTIWHGTZOGUJDM-QRAPFOGQNA-Q

Entry_Date 2023-09-01

Net_Charge 3

Number_Atoms 69

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 73

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 0

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.62

logP 3.4949

PSA 72.18

MR 142.483

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 533.02745

PM7_Total_Energy_ev -5347.06866

PM7_Electronic_Energy_ev -48702.41865

PM7_Dipole_Debye 27.21118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -15.372

PM7_LUMO_Energy_ev -8.26

PM7_COSMO_Area_square_ang 488.22

PM7_COSMO_Volue_cubic_ang 556.91

PM7_Electron_Affinity_ev 8.26

PM7_Ionization_Energy_ev 15.372

PM7_Energy_Gap_ev 7.112

PM7_Global_Hardness_ev 3.556

PM7_Global_Softness_ev 0.281214848143982

PM7_Chemical_Potential_ev -11.816

PM7_Electronigativity_ev 11.816

PM7_Back_Donation_Energy_ev -0.889

PM7_Electrophilicity_ev 19.63130708661417

OPENEYE_Name 4-[3-[5-methoxy-2-(7-piperazin-4-ium-1-ylimidazo[1,2-a]pyridin-1-ium-2-yl)phenoxy]propyl]morpholin-4-ium

SMILES c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)N4CC[NH2+]CC4)OCCC[NH+]5CCOCC5)OC

Canonical_SMILES COc1ccc(c(c1)OCCC[NH+]1CCOCC1)c1cn2c([nH]1)cc(cc2)N1CC[NH2+]CC1

InChI 1/C25H33N5O3/c1-31-21-3-4-22(24(18-21)33-14-2-8-28-12-15-32-16-13-28)23-19-30-9-5-20(17-25(30)27-23)29-10-6-26-7-11-29/h3-5,9,17-19,26H,2,6-8,10-16H2,1H3/p+3/fC25H36N5O3/h26-28H/q+3

InChI_3D 1S/C25H34N5O3/c1-31-21-3-4-22(24(18-21)33-14-2-8-28-12-15-32-16-13-28)23-19-30-9-5-20(17-25(30)27-23)29-10-6-26-7-11-29/h3-5,9,17-19,26-27H,2,6-8,10-16H2,1H3/p+2

AuxInfo 1/1/N:22,23,2,1,11,14,15,24,12,16,17,18,19,25,20,21,10,3,4,13,6,5,8,7,9,28,26,30,29,27,32,31,33/E:(6,7)(10,11)(12,13)(15,16)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s14;s15;;;s18;s19;;;s23;s23;s8d9;s4s9s12;s14s15;s13s16s17;s18s19s24;s20s21;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;-1.7309,-3.0108,0;-2.6004,-1.5096,0;-.8612,-2.507,0;-1.7307,-1.0058,0;7.4455,5.9803,0;5.7358,5.6856,0;7.2748,6.9709,0;5.565,6.6762,0;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;6.3337,7.3238,0;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;-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;7.693,5.5458,0;7.9162,6.149,0;5.2358,5.687,0;5.648,5.1933,0;7.7748,6.9679,0;7.3655,7.4626,0;5.315,7.1092,0;5.0949,6.5061,0;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;7.0566,5.0194,0;

Duplicates CHEMBL5197857_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197857_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197857_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197857_p7.sdf

Formula	C₂₅H₃₆N₅O₃
MW	454.59
InChIKey	VTIWHGTZOGUJDM-QRAPFOGQNA-Q
Entry_Date	2023-09-01
Net_Charge	3
Number_Atoms	69
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	73
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	0
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.62
logP	3.4949
PSA	72.18
MR	142.483
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	533.02745
PM7_Total_Energy_ev	-5347.06866
PM7_Electronic_Energy_ev	-48702.41865
PM7_Dipole_Debye	27.21118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-15.372
PM7_LUMO_Energy_ev	-8.26
PM7_COSMO_Area_square_ang	488.22
PM7_COSMO_Volue_cubic_ang	556.91
PM7_Electron_Affinity_ev	8.26
PM7_Ionization_Energy_ev	15.372
PM7_Energy_Gap_ev	7.112
PM7_Global_Hardness_ev	3.556
PM7_Global_Softness_ev	0.281214848143982
PM7_Chemical_Potential_ev	-11.816
PM7_Electronigativity_ev	11.816
PM7_Back_Donation_Energy_ev	-0.889
PM7_Electrophilicity_ev	19.63130708661417
OPENEYE_Name	4-[3-[5-methoxy-2-(7-piperazin-4-ium-1-ylimidazo[1,2-a]pyridin-1-ium-2-yl)phenoxy]propyl]morpholin-4-ium
SMILES	c1cc(cc(c1c2cn3c([nH+]2)cc(cc3)N4CC[NH2+]CC4)OCCC[NH+]5CCOCC5)OC
Canonical_SMILES	COc1ccc(c(c1)OCCC[NH+]1CCOCC1)c1cn2c([nH]1)cc(cc2)N1CC[NH2+]CC1
InChI	1/C25H33N5O3/c1-31-21-3-4-22(24(18-21)33-14-2-8-28-12-15-32-16-13-28)23-19-30-9-5-20(17-25(30)27-23)29-10-6-26-7-11-29/h3-5,9,17-19,26H,2,6-8,10-16H2,1H3/p+3/fC25H36N5O3/h26-28H/q+3
InChI_3D	1S/C25H34N5O3/c1-31-21-3-4-22(24(18-21)33-14-2-8-28-12-15-32-16-13-28)23-19-30-9-5-20(17-25(30)27-23)29-10-6-26-7-11-29/h3-5,9,17-19,26-27H,2,6-8,10-16H2,1H3/p+2
AuxInfo	1/1/N:22,23,2,1,11,14,15,24,12,16,17,18,19,25,20,21,10,3,4,13,6,5,8,7,9,28,26,30,29,27,32,31,33/E:(6,7)(10,11)(12,13)(15,16)/F:m/E:m/rA:69nCCCCCCCCCCCCCCCCCCCCCCCCCN+NN+NN+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4s5;;s9;;d11;d10s11;;;s14;s15;;;s18;s19;;;s23;s23;s8d9;s4s9s12;s14s15;s13s16s17;s18s19s24;s20s21;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;-1.7309,-3.0108,0;-2.6004,-1.5096,0;-.8612,-2.507,0;-1.7307,-1.0058,0;7.4455,5.9803,0;5.7358,5.6856,0;7.2748,6.9709,0;5.565,6.6762,0;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;6.3337,7.3238,0;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;-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;7.693,5.5458,0;7.9162,6.149,0;5.2358,5.687,0;5.648,5.1933,0;7.7748,6.9679,0;7.3655,7.4626,0;5.315,7.1092,0;5.0949,6.5061,0;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;7.0566,5.0194,0;
Duplicates	CHEMBL5197857_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197857_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197857_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197857_p7.sdf