CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195571_p0 (2538302)

Formula C₂₇H₃₇N₅O₃

MW 479.62

InChIKey IMPSBXPZQTZDBB-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 72

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 76

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.3219

PSA 54.71

MR 149.462

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -14.4902

PM7_Total_Energy_ev -5630.13799

PM7_Electronic_Energy_ev -55209.58235

PM7_Dipole_Debye 6.60172

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.9

PM7_LUMO_Energy_ev -0.309

PM7_COSMO_Area_square_ang 484.99

PM7_COSMO_Volue_cubic_ang 594.22

PM7_Electron_Affinity_ev 0.309

PM7_Ionization_Energy_ev 7.9

PM7_Energy_Gap_ev 7.591

PM7_Global_Hardness_ev 3.7955

PM7_Global_Softness_ev 0.26346989856408903

PM7_Chemical_Potential_ev -4.1045

PM7_Electronigativity_ev 4.1045

PM7_Back_Donation_Energy_ev -0.948875

PM7_Electrophilicity_ev 2.2193281846923987

OPENEYE_Name 4-[[2-(2,4-dimethoxyphenyl)-7-(4-isopropylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine

SMILES c1cc(cc(c1c2c(n3c(n2)cc(cc3)N4CCN(CC4)C(C)C)CN5CCOCC5)OC)OC

Canonical_SMILES COc1cc(OC)ccc1c1nc2n(c1CN1CCOCC1)ccc(c2)N1CCN(CC1)C(C)C

InChI 1/C27H37N5O3/c1-20(2)30-9-11-31(12-10-30)21-7-8-32-24(19-29-13-15-35-16-14-29)27(28-26(32)17-21)23-6-5-22(33-3)18-25(23)34-4/h5-8,17-18,20H,9-16,19H2,1-4H3

InChI_3D 1S/C27H37N5O3/c1-20(2)30-9-11-31(12-10-30)21-7-8-32-24(19-29-13-15-35-16-14-29)27(28-26(32)17-21)23-6-5-22(33-3)18-25(23)34-4/h5-8,17-18,20H,9-16,19H2,1-4H3

AuxInfo 1/0/N:22,23,24,25,2,1,11,12,16,17,14,15,18,19,20,21,10,3,26,27,13,5,4,8,6,9,7,28,31,32,30,29,34,35,33/E:(1,2)(9,10)(11,12)(13,14)(15,16)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;;s9;;d11;d10s11;;;s14;s15;;;s18;s19;;;;;s8;s22s23;s7d9;s8s9s12;s13s14s15;s18s19s26;s16s17s27;s20s21;s5s24;s6s25;s1;s2;s3;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;/rC:4.7858,.3685,0;5.7858,.3686,0;5.791,-1.3665,0;4.2858,-.5035,0;6.2909,-.4945,0;4.7859,-1.3755,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;2.6406,2.9543,0;4.2907,2.4181,0;2.9513,3.9103,0;4.6013,3.3741,0;-3.9713,-2.1504,0;-2.9689,-3.8811,0;7.7871,.3782,0;3.2885,-2.246,0;3.0028,1.262,0;-3.4701,-3.0158,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;3.3119,2.2131,0;-2.6048,-2.5146,0;3.9332,4.1251,0;7.2909,-.49,0;4.2885,-2.243,0;4.5351,.8011,0;6.0345,.8024,0;6.0435,-1.798,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;2.3335,2.5597,0;2.1989,3.1887,0;4.7857,2.3481,0;4.3072,1.9184,0;2.456,3.979,0;2.9319,4.41,0;4.9107,3.7669,0;5.0423,3.1385,0;-4.404,-2.4011,0;-3.5387,-1.8998,0;-4.2219,-1.7178,0;-2.5362,-3.6305,0;-3.4016,-4.1317,0;-2.7183,-4.3138,0;8.2212,.1302,0;7.3529,.6263,0;8.0351,.8124,0;3.287,-1.746,0;3.29,-2.746,0;2.7885,-2.2475,0;2.5273,1.4166,0;3.4784,1.1075,0;-3.9028,-3.2664,0;

Duplicates CHEMBL5195571_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195571_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195571_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195571_p0.sdf

Formula	C₂₇H₃₇N₅O₃
MW	479.62
InChIKey	IMPSBXPZQTZDBB-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	72
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	76
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.3219
PSA	54.71
MR	149.462
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-14.4902
PM7_Total_Energy_ev	-5630.13799
PM7_Electronic_Energy_ev	-55209.58235
PM7_Dipole_Debye	6.60172
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.9
PM7_LUMO_Energy_ev	-0.309
PM7_COSMO_Area_square_ang	484.99
PM7_COSMO_Volue_cubic_ang	594.22
PM7_Electron_Affinity_ev	0.309
PM7_Ionization_Energy_ev	7.9
PM7_Energy_Gap_ev	7.591
PM7_Global_Hardness_ev	3.7955
PM7_Global_Softness_ev	0.26346989856408903
PM7_Chemical_Potential_ev	-4.1045
PM7_Electronigativity_ev	4.1045
PM7_Back_Donation_Energy_ev	-0.948875
PM7_Electrophilicity_ev	2.2193281846923987
OPENEYE_Name	4-[[2-(2,4-dimethoxyphenyl)-7-(4-isopropylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholine
SMILES	c1cc(cc(c1c2c(n3c(n2)cc(cc3)N4CCN(CC4)C(C)C)CN5CCOCC5)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1c1nc2n(c1CN1CCOCC1)ccc(c2)N1CCN(CC1)C(C)C
InChI	1/C27H37N5O3/c1-20(2)30-9-11-31(12-10-30)21-7-8-32-24(19-29-13-15-35-16-14-29)27(28-26(32)17-21)23-6-5-22(33-3)18-25(23)34-4/h5-8,17-18,20H,9-16,19H2,1-4H3
InChI_3D	1S/C27H37N5O3/c1-20(2)30-9-11-31(12-10-30)21-7-8-32-24(19-29-13-15-35-16-14-29)27(28-26(32)17-21)23-6-5-22(33-3)18-25(23)34-4/h5-8,17-18,20H,9-16,19H2,1-4H3
AuxInfo	1/0/N:22,23,24,25,2,1,11,12,16,17,14,15,18,19,20,21,10,3,26,27,13,5,4,8,6,9,7,28,31,32,30,29,34,35,33/E:(1,2)(9,10)(11,12)(13,14)(15,16)/rA:72nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNNOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;s2d3;s3d4;s4;d7;;s9;;d11;d10s11;;;s14;s15;;;s18;s19;;;;;s8;s22s23;s7d9;s8s9s12;s13s14s15;s18s19s26;s16s17s27;s20s21;s5s24;s6s25;s1;s2;s3;s10;s11;s12;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;/rC:4.7858,.3685,0;5.7858,.3686,0;5.791,-1.3665,0;4.2858,-.5035,0;6.2909,-.4945,0;4.7859,-1.3755,0;3.2858,-.5036,0;2.6938,.311,0;1.736,-1.0071,0;.868,-1.5037,0;;.868,.5079,0;0,-1.0058,0;-.8612,-2.507,0;-1.7307,-1.0058,0;-1.7309,-3.0108,0;-2.6004,-1.5096,0;2.6406,2.9543,0;4.2907,2.4181,0;2.9513,3.9103,0;4.6013,3.3741,0;-3.9713,-2.1504,0;-2.9689,-3.8811,0;7.7871,.3782,0;3.2885,-2.246,0;3.0028,1.262,0;-3.4701,-3.0158,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;3.3119,2.2131,0;-2.6048,-2.5146,0;3.9332,4.1251,0;7.2909,-.49,0;4.2885,-2.243,0;4.5351,.8011,0;6.0345,.8024,0;6.0435,-1.798,0;.8677,-2.0037,0;-.4337,.2487,0;.868,1.0079,0;-.369,-2.4186,0;-.6891,-2.9764,0;-2.0522,-.623,0;-1.4091,-.623,0;-1.4082,-3.3927,0;-2.0503,-3.3955,0;-3.093,-1.5952,0;-2.7712,-1.0397,0;2.3335,2.5597,0;2.1989,3.1887,0;4.7857,2.3481,0;4.3072,1.9184,0;2.456,3.979,0;2.9319,4.41,0;4.9107,3.7669,0;5.0423,3.1385,0;-4.404,-2.4011,0;-3.5387,-1.8998,0;-4.2219,-1.7178,0;-2.5362,-3.6305,0;-3.4016,-4.1317,0;-2.7183,-4.3138,0;8.2212,.1302,0;7.3529,.6263,0;8.0351,.8124,0;3.287,-1.746,0;3.29,-2.746,0;2.7885,-2.2475,0;2.5273,1.4166,0;3.4784,1.1075,0;-3.9028,-3.2664,0;
Duplicates	CHEMBL5195571_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195571_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195571_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195571_p0.sdf