CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5195571_p7 (2538303)

Formula C₂₇H₃₉N₅O₃

MW 481.64

InChIKey IMPSBXPZQTZDBB-IMKQRLCZNA-P

Entry_Date 2023-09-01

Net_Charge 2

Number_Atoms 74

Number_Heavy_Atoms 35

Number_Rings 5

Number_Bonds 78

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 2.23

logP 3.7503

PSA 57.11

MR 151.387

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 286.18819

PM7_Total_Energy_ev -5643.6252

PM7_Electronic_Energy_ev -56275.58738

PM7_Dipole_Debye 21.64289

PM7_Point_Group C1

PM7_HOMO_Energy_ev -13.067

PM7_LUMO_Energy_ev -5.456

PM7_COSMO_Area_square_ang 490.12

PM7_COSMO_Volue_cubic_ang 601.4

PM7_Electron_Affinity_ev 5.456

PM7_Ionization_Energy_ev 13.067

PM7_Energy_Gap_ev 7.611

PM7_Global_Hardness_ev 3.8055

PM7_Global_Softness_ev 0.2627775587964788

PM7_Chemical_Potential_ev -9.2615

PM7_Electronigativity_ev 9.2615

PM7_Back_Donation_Energy_ev -0.951375

PM7_Electrophilicity_ev 11.26992277624491

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

SMILES c1cc(cc(c1c2c(n3c(n2)cc(cc3)N4CC[NH+](CC4)C(C)C)C[NH+]5CCOCC5)OC)OC

Canonical_SMILES COc1cc(OC)ccc1c1nc2n(c1C[NH+]1CCOCC1)ccc(c2)N1CC[NH+](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/p+2/fC27H39N5O3/h29-30H/q+2

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/p+2

AuxInfo 1/1/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)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;/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;-1.7307,-1.0058,0;-.8612,-2.507,0;-2.6004,-1.5096,0;-1.7309,-3.0108,0;4.1624,3.712,0;2.5531,3.0637,0;3.7868,4.6444,0;2.1775,3.9961,0;-5.3128,-2.0356,0;-4.5022,-3.1945,0;7.7871,.3782,0;3.2885,-2.246,0;3.0028,1.262,0;-4.3281,-2.2098,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;3.5437,2.9264,0;-2.6048,-2.5146,0;2.7924,4.7911,0;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;-1.4091,-.623,0;-2.0522,-.623,0;-.6891,-2.9764,0;-.369,-2.4186,0;-2.7712,-1.0397,0;-3.093,-1.5952,0;-2.0503,-3.3955,0;-1.4082,-3.3927,0;4.4959,3.3394,0;4.587,3.9761,0;2.064,2.9597,0;2.571,2.564,0;4.2762,4.7469,0;3.7718,5.1442,0;1.8419,4.3666,0;1.7537,3.7307,0;-5.2257,-1.5432,0;-5.3998,-2.528,0;-5.8051,-1.9485,0;-4.9946,-3.1074,0;-4.0099,-3.2816,0;-4.5893,-3.6868,0;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;3.4784,1.1075,0;2.5273,1.4166,0;-4.241,-1.7174,0;3.9847,2.6908,0;-2.7742,-2.985,0;

Duplicates CHEMBL5195571_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195571_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195571_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195571_p7.sdf

Formula	C₂₇H₃₉N₅O₃
MW	481.64
InChIKey	IMPSBXPZQTZDBB-IMKQRLCZNA-P
Entry_Date	2023-09-01
Net_Charge	2
Number_Atoms	74
Number_Heavy_Atoms	35
Number_Rings	5
Number_Bonds	78
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	2.23
logP	3.7503
PSA	57.11
MR	151.387
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	286.18819
PM7_Total_Energy_ev	-5643.6252
PM7_Electronic_Energy_ev	-56275.58738
PM7_Dipole_Debye	21.64289
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-13.067
PM7_LUMO_Energy_ev	-5.456
PM7_COSMO_Area_square_ang	490.12
PM7_COSMO_Volue_cubic_ang	601.4
PM7_Electron_Affinity_ev	5.456
PM7_Ionization_Energy_ev	13.067
PM7_Energy_Gap_ev	7.611
PM7_Global_Hardness_ev	3.8055
PM7_Global_Softness_ev	0.2627775587964788
PM7_Chemical_Potential_ev	-9.2615
PM7_Electronigativity_ev	9.2615
PM7_Back_Donation_Energy_ev	-0.951375
PM7_Electrophilicity_ev	11.26992277624491
OPENEYE_Name	4-[[2-(2,4-dimethoxyphenyl)-7-(4-isopropylpiperazin-4-ium-1-yl)imidazo[1,2-a]pyridin-3-yl]methyl]morpholin-4-ium
SMILES	c1cc(cc(c1c2c(n3c(n2)cc(cc3)N4CC[NH+](CC4)C(C)C)C[NH+]5CCOCC5)OC)OC
Canonical_SMILES	COc1cc(OC)ccc1c1nc2n(c1C[NH+]1CCOCC1)ccc(c2)N1CC[NH+](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/p+2/fC27H39N5O3/h29-30H/q+2
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/p+2
AuxInfo	1/1/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)/F:m/E:m/rA:74nCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNN+N+OOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31;s32;/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;-1.7307,-1.0058,0;-.8612,-2.507,0;-2.6004,-1.5096,0;-1.7309,-3.0108,0;4.1624,3.712,0;2.5531,3.0637,0;3.7868,4.6444,0;2.1775,3.9961,0;-5.3128,-2.0356,0;-4.5022,-3.1945,0;7.7871,.3782,0;3.2885,-2.246,0;3.0028,1.262,0;-4.3281,-2.2098,0;2.6938,-1.3184,0;1.736,0,0;-.8653,-1.507,0;3.5437,2.9264,0;-2.6048,-2.5146,0;2.7924,4.7911,0;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;-1.4091,-.623,0;-2.0522,-.623,0;-.6891,-2.9764,0;-.369,-2.4186,0;-2.7712,-1.0397,0;-3.093,-1.5952,0;-2.0503,-3.3955,0;-1.4082,-3.3927,0;4.4959,3.3394,0;4.587,3.9761,0;2.064,2.9597,0;2.571,2.564,0;4.2762,4.7469,0;3.7718,5.1442,0;1.8419,4.3666,0;1.7537,3.7307,0;-5.2257,-1.5432,0;-5.3998,-2.528,0;-5.8051,-1.9485,0;-4.9946,-3.1074,0;-4.0099,-3.2816,0;-4.5893,-3.6868,0;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;3.4784,1.1075,0;2.5273,1.4166,0;-4.241,-1.7174,0;3.9847,2.6908,0;-2.7742,-2.985,0;
Duplicates	CHEMBL5195571_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195571_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195571_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005195500-0005195749/CHEMBL5195571_p7.sdf