CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190260_p0 (2532445)

Formula C₂₆H₂₈N₄O₄

MW 460.53

InChIKey KUAGAHSYEFSVRD-LBOYIXSDNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 8

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP 3.24

logP 3.5272

PSA 84

MR 136.97

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.31154

PM7_Total_Energy_ev -5496.23693

PM7_Electronic_Energy_ev -48947.66485

PM7_Dipole_Debye 2.20726

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.467

PM7_LUMO_Energy_ev -0.672

PM7_COSMO_Area_square_ang 474.34

PM7_COSMO_Volue_cubic_ang 554.72

PM7_Electron_Affinity_ev 0.672

PM7_Ionization_Energy_ev 8.467

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -4.5695

PM7_Electronigativity_ev 4.5695

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 2.6786825208466967

OPENEYE_Name methyl 2-[(2-methoxybenzoyl)amino]-5-[[4-(2-pyridyl)piperazin-1-yl]methyl]benzoate

SMILES c1ccc(c(c1)C(=O)Nc2ccc(cc2C(=O)OC)CN3CCN(CC3)c4ccccn4)OC

Canonical_SMILES COC(=O)c1cc(ccc1NC(=O)c1ccccc1OC)CN1CCN(CC1)c1ccccn1

InChI 1/C26H28N4O4/c1-33-23-8-4-3-7-20(23)25(31)28-22-11-10-19(17-21(22)26(32)34-2)18-29-13-15-30(16-14-29)24-9-5-6-12-27-24/h3-12,17H,13-16,18H2,1-2H3,(H,28,31)/f/h28H

InChI_3D 1S/C26H28N4O4/c1-33-23-8-4-3-7-20(23)25(31)28-22-11-10-19(17-21(22)26(32)34-2)18-29-13-15-30(16-14-29)24-9-5-6-12-27-24/h3-12,17H,13-16,18H2,1-2H3,(H,28,31)

AuxInfo 1/1/N:24,25,1,2,3,4,5,8,9,6,7,11,22,23,20,21,10,26,14,12,13,15,16,17,18,19,27,30,29,28,31,32,33,34/E:(13,14)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;d6;s2;s3;;s4;d5;s10;s6d10;s7d13;d8s12;d9;s12;s13;;;s20;s21;;;s14;d11s17;s17s20s21;s22s23s26;s15s18;d18;d19;s16s24;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;/rC:10.4249,6.9901,0;11.2924,6.4926,0;;-.8675,.4975,0;9.5574,6.4926,0;6.0769,3.4899,0;6.949,3.9899,0;11.2924,5.4874,0;.8675,.4975,0;5.2139,4.995,0;-.8675,1.5027,0;9.5574,5.4874,0;6.0859,5.495,0;5.2138,3.995,0;6.9578,4.995,0;10.4249,4.9797,0;.8675,1.5027,0;8.6899,4.9899,0;6.0859,6.495,0;2.5981,1.4952,0;1.7352,3.0001,0;3.4701,1.9952,0;2.6071,3.5001,0;11.2909,3.4797,0;6.9519,7.995,0;4.3463,3.4975,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;7.8253,5.4925,0;8.6869,3.9899,0;5.2199,6.995,0;10.4249,3.9797,0;6.9519,6.995,0;10.4249,7.4901,0;11.725,6.7432,0;0,-.5,0;-1.3001,.2469,0;9.1247,6.7432,0;6.0747,2.9899,0;7.3805,3.7374,0;11.7261,5.2387,0;1.3001,.2469,0;4.7812,5.2457,0;-1.3012,1.7514,0;2.2749,1.1137,0;2.9181,1.1109,0;1.5651,3.4703,0;1.2427,2.9139,0;3.6388,1.5245,0;3.963,2.0787,0;2.9281,3.8834,0;2.2861,3.8835,0;11.5409,3.9127,0;11.0409,3.0467,0;11.7239,3.2297,0;7.4519,7.9951,0;6.4519,7.995,0;6.9519,8.4951,0;4.0976,3.9313,0;4.5951,3.0638,0;7.8268,5.9925,0;

Duplicates CHEMBL5190260_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190260_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190260_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190260_p0.sdf

Formula	C₂₆H₂₈N₄O₄
MW	460.53
InChIKey	KUAGAHSYEFSVRD-LBOYIXSDNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	8
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	3.24
logP	3.5272
PSA	84
MR	136.97
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.31154
PM7_Total_Energy_ev	-5496.23693
PM7_Electronic_Energy_ev	-48947.66485
PM7_Dipole_Debye	2.20726
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.467
PM7_LUMO_Energy_ev	-0.672
PM7_COSMO_Area_square_ang	474.34
PM7_COSMO_Volue_cubic_ang	554.72
PM7_Electron_Affinity_ev	0.672
PM7_Ionization_Energy_ev	8.467
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-4.5695
PM7_Electronigativity_ev	4.5695
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	2.6786825208466967
OPENEYE_Name	methyl 2-[(2-methoxybenzoyl)amino]-5-[[4-(2-pyridyl)piperazin-1-yl]methyl]benzoate
SMILES	c1ccc(c(c1)C(=O)Nc2ccc(cc2C(=O)OC)CN3CCN(CC3)c4ccccn4)OC
Canonical_SMILES	COC(=O)c1cc(ccc1NC(=O)c1ccccc1OC)CN1CCN(CC1)c1ccccn1
InChI	1/C26H28N4O4/c1-33-23-8-4-3-7-20(23)25(31)28-22-11-10-19(17-21(22)26(32)34-2)18-29-13-15-30(16-14-29)24-9-5-6-12-27-24/h3-12,17H,13-16,18H2,1-2H3,(H,28,31)/f/h28H
InChI_3D	1S/C26H28N4O4/c1-33-23-8-4-3-7-20(23)25(31)28-22-11-10-19(17-21(22)26(32)34-2)18-29-13-15-30(16-14-29)24-9-5-6-12-27-24/h3-12,17H,13-16,18H2,1-2H3,(H,28,31)
AuxInfo	1/1/N:24,25,1,2,3,4,5,8,9,6,7,11,22,23,20,21,10,26,14,12,13,15,16,17,18,19,27,30,29,28,31,32,33,34/E:(13,14)(15,16)/F:m/E:m/rA:62nCCCCCCCCCCCCCCCCCCCCCCCCCCNNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;d6;s2;s3;;s4;d5;s10;s6d10;s7d13;d8s12;d9;s12;s13;;;s20;s21;;;s14;d11s17;s17s20s21;s22s23s26;s15s18;d18;d19;s16s24;s19s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s30;/rC:10.4249,6.9901,0;11.2924,6.4926,0;;-.8675,.4975,0;9.5574,6.4926,0;6.0769,3.4899,0;6.949,3.9899,0;11.2924,5.4874,0;.8675,.4975,0;5.2139,4.995,0;-.8675,1.5027,0;9.5574,5.4874,0;6.0859,5.495,0;5.2138,3.995,0;6.9578,4.995,0;10.4249,4.9797,0;.8675,1.5027,0;8.6899,4.9899,0;6.0859,6.495,0;2.5981,1.4952,0;1.7352,3.0001,0;3.4701,1.9952,0;2.6071,3.5001,0;11.2909,3.4797,0;6.9519,7.995,0;4.3463,3.4975,0;0,2.0104,0;1.735,2.0001,0;3.4788,3.0001,0;7.8253,5.4925,0;8.6869,3.9899,0;5.2199,6.995,0;10.4249,3.9797,0;6.9519,6.995,0;10.4249,7.4901,0;11.725,6.7432,0;0,-.5,0;-1.3001,.2469,0;9.1247,6.7432,0;6.0747,2.9899,0;7.3805,3.7374,0;11.7261,5.2387,0;1.3001,.2469,0;4.7812,5.2457,0;-1.3012,1.7514,0;2.2749,1.1137,0;2.9181,1.1109,0;1.5651,3.4703,0;1.2427,2.9139,0;3.6388,1.5245,0;3.963,2.0787,0;2.9281,3.8834,0;2.2861,3.8835,0;11.5409,3.9127,0;11.0409,3.0467,0;11.7239,3.2297,0;7.4519,7.9951,0;6.4519,7.995,0;6.9519,8.4951,0;4.0976,3.9313,0;4.5951,3.0638,0;7.8268,5.9925,0;
Duplicates	CHEMBL5190260_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190260_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190260_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190250-0005190499/CHEMBL5190260_p0.sdf