CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197857_p0 (2540762)

Formula C₂₅H₃₃N₅O₃

MW 451.57

InChIKey VTIWHGTZOGUJDM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 33

Number_Rings 5

Number_Bonds 70

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 1.29

logP 2.8523

PSA 63.5

MR 139.595

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -8.2277

PM7_Total_Energy_ev -5330.33201

PM7_Electronic_Energy_ev -51755.48789

PM7_Dipole_Debye 4.96709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.99

PM7_LUMO_Energy_ev -0.377

PM7_COSMO_Area_square_ang 434.5

PM7_COSMO_Volue_cubic_ang 559.02

PM7_Electron_Affinity_ev 0.377

PM7_Ionization_Energy_ev 7.99

PM7_Energy_Gap_ev 7.613

PM7_Global_Hardness_ev 3.8065

PM7_Global_Softness_ev 0.2627085248916327

PM7_Chemical_Potential_ev -4.1835

PM7_Electronigativity_ev 4.1835

PM7_Back_Donation_Energy_ev -0.951625

PM7_Electrophilicity_ev 2.2989192499671613

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

SMILES c1cc(cc(c1c2cn3c(n2)cc(cc3)N4CCNCC4)OCCCN5CCOCC5)OC

Canonical_SMILES COc1ccc(c(c1)OCCCN1CCOCC1)c1nc2n(c1)ccc(c2)N1CCNCC1

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

InChI_3D 1S/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

AuxInfo 1/0/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)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.609,-1.5146,0;-1.7395,-3.0157,0;-1.7392,-1.0108,0;-.8697,-2.512,0;7.2983,4.6884,0;5.7982,5.5603,0;7.8034,5.5575,0;6.3034,6.4293,0;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;7.3085,6.4324,0;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;-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;7.2091,4.1964,0;7.7675,4.5156,0;5.4158,5.8824,0;5.4149,5.2392,0;8.1849,5.2342,0;8.1886,5.8763,0;6.3897,6.9218,0;5.8337,6.6008,0;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 CHEMBL5197857_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197857_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197857_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197857_p0.sdf

Formula	C₂₅H₃₃N₅O₃
MW	451.57
InChIKey	VTIWHGTZOGUJDM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	33
Number_Rings	5
Number_Bonds	70
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	1.29
logP	2.8523
PSA	63.5
MR	139.595
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-8.2277
PM7_Total_Energy_ev	-5330.33201
PM7_Electronic_Energy_ev	-51755.48789
PM7_Dipole_Debye	4.96709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.99
PM7_LUMO_Energy_ev	-0.377
PM7_COSMO_Area_square_ang	434.5
PM7_COSMO_Volue_cubic_ang	559.02
PM7_Electron_Affinity_ev	0.377
PM7_Ionization_Energy_ev	7.99
PM7_Energy_Gap_ev	7.613
PM7_Global_Hardness_ev	3.8065
PM7_Global_Softness_ev	0.2627085248916327
PM7_Chemical_Potential_ev	-4.1835
PM7_Electronigativity_ev	4.1835
PM7_Back_Donation_Energy_ev	-0.951625
PM7_Electrophilicity_ev	2.2989192499671613
OPENEYE_Name	4-[3-[5-methoxy-2-(7-piperazin-1-ylimidazo[1,2-a]pyridin-2-yl)phenoxy]propyl]morpholine
SMILES	c1cc(cc(c1c2cn3c(n2)cc(cc3)N4CCNCC4)OCCCN5CCOCC5)OC
Canonical_SMILES	COc1ccc(c(c1)OCCCN1CCOCC1)c1nc2n(c1)ccc(c2)N1CCNCC1
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
InChI_3D	1S/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
AuxInfo	1/0/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)/rA:66nCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;/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;-2.609,-1.5146,0;-1.7395,-3.0157,0;-1.7392,-1.0108,0;-.8697,-2.512,0;7.2983,4.6884,0;5.7982,5.5603,0;7.8034,5.5575,0;6.3034,6.4293,0;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;7.3085,6.4324,0;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;-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;7.2091,4.1964,0;7.7675,4.5156,0;5.4158,5.8824,0;5.4149,5.2392,0;8.1849,5.2342,0;8.1886,5.8763,0;6.3897,6.9218,0;5.8337,6.6008,0;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	CHEMBL5197857_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197857_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197857_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197857_p0.sdf