CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109468 (10165)

Formula C₂₈H₂₅N₃O₇

MW 515.52

InChIKey UYAHPJAYAPUFBJ-KORXGWJQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 63

Number_Heavy_Atoms 38

Number_Rings 4

Number_Bonds 66

Rotat_Bonds 15

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 10

HB_Donor 4

HB_Acceptor 7

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP 1.2

logP 4.9889

PSA 154.92

MR 141.742

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.94846

PM7_Total_Energy_ev -6402.71667

PM7_Electronic_Energy_ev -55827.00391

PM7_Dipole_Debye 2.77642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.324

PM7_LUMO_Energy_ev -1.64

PM7_COSMO_Area_square_ang 520.24

PM7_COSMO_Volue_cubic_ang 596.77

PM7_Electron_Affinity_ev 1.64

PM7_Ionization_Energy_ev 8.324

PM7_Energy_Gap_ev 6.684

PM7_Global_Hardness_ev 3.342

PM7_Global_Softness_ev 0.2992220227408737

PM7_Chemical_Potential_ev -4.982

PM7_Electronigativity_ev 4.982

PM7_Back_Donation_Energy_ev -0.8355

PM7_Electrophilicity_ev 3.713393776181927

OPENEYE_Name 4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxo-butanoic acid

SMILES c1ccc2c(c1)c(c3ccccc3n2)Nc4cc(cc(c4)NC(=O)CCC(=O)O)COC(=O)CCC(=O)O

Canonical_SMILES OC(=O)CCC(=O)OCc1cc(NC(=O)CCC(=O)O)cc(c1)Nc1c2ccccc2nc2c1cccc2

InChI 1/C28H25N3O7/c32-24(9-10-25(33)34)29-18-13-17(16-38-27(37)12-11-26(35)36)14-19(15-18)30-28-20-5-1-3-7-22(20)31-23-8-4-2-6-21(23)28/h1-8,13-15H,9-12,16H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/f/h29-30,33,35H

InChI_3D 1S/C28H25N3O7/c32-24(9-10-25(33)34)29-18-13-17(16-38-27(37)12-11-26(35)36)14-19(15-18)30-28-20-5-1-3-7-22(20)31-23-8-4-2-6-21(23)28/h1-8,13-15H,9-12,16H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,25,26,27,28,10,9,11,24,14,18,17,12,13,15,16,20,21,22,23,19,31,30,29,32,33,36,34,37,35,38/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)(33,34)(35,36)/F:1,2,3,4,5,6,7,8,25,26,27,28,10,9,11,24,14,18,17,12,13,15,16,20,21,22,23,19,31,30,29,32,36,33,37,34,35,38/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;;d5;s6;d9s10;d7s12;s8s13;s9d11;d10s11;s12d13;;;;;s14;s20;s21s25;s22;s23s27;s15d16;s17s19;s18s20;d20;d21;d22;d23;s21;s22;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;s36;s37;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.1085,4.1358,0;5.8436,4.1429,0;4.9823,2.6367,0;1.7358,0,0;3.4735,.0022,0;4.971,4.6419,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8537,3.1378,0;2.6012,.5067,0;7.5857,3.1449,0;10.19,1.6556,0;4.0744,10.1369,0;4.0911,7.137,0;4.9654,5.6418,0;8.4538,2.6485,0;9.3219,2.152,0;4.0799,9.137,0;4.0855,8.137,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7218,2.6413,0;7.5816,4.1449,0;10.1941,.6556,0;4.9376,10.6418,0;3.2279,6.6322,0;11.0539,2.1592,0;3.2056,10.6321,0;4.9599,6.6418,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.6745,4.384,0;6.2748,4.3959,0;4.9829,2.1367,0;4.4655,5.6391,0;5.4654,5.6446,0;8.702,3.0825,0;8.2056,2.2144,0;9.0737,1.718,0;9.5701,2.5861,0;4.5799,9.1397,0;3.5799,9.1342,0;3.5855,8.1342,0;4.5855,8.1398,0;2.1628,2.5055,0;6.7238,2.1413,0;11.488,1.911,0;3.2028,11.1321,0;

Duplicates CHEMBL109468

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109468.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109468.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109468.sdf

Formula	C₂₈H₂₅N₃O₇
MW	515.52
InChIKey	UYAHPJAYAPUFBJ-KORXGWJQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	63
Number_Heavy_Atoms	38
Number_Rings	4
Number_Bonds	66
Rotat_Bonds	15
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	10
HB_Donor	4
HB_Acceptor	7
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	1.2
logP	4.9889
PSA	154.92
MR	141.742
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.94846
PM7_Total_Energy_ev	-6402.71667
PM7_Electronic_Energy_ev	-55827.00391
PM7_Dipole_Debye	2.77642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.324
PM7_LUMO_Energy_ev	-1.64
PM7_COSMO_Area_square_ang	520.24
PM7_COSMO_Volue_cubic_ang	596.77
PM7_Electron_Affinity_ev	1.64
PM7_Ionization_Energy_ev	8.324
PM7_Energy_Gap_ev	6.684
PM7_Global_Hardness_ev	3.342
PM7_Global_Softness_ev	0.2992220227408737
PM7_Chemical_Potential_ev	-4.982
PM7_Electronigativity_ev	4.982
PM7_Back_Donation_Energy_ev	-0.8355
PM7_Electrophilicity_ev	3.713393776181927
OPENEYE_Name	4-[3-(acridin-9-ylamino)-5-(3-carboxypropanoyloxymethyl)anilino]-4-oxo-butanoic acid
SMILES	c1ccc2c(c1)c(c3ccccc3n2)Nc4cc(cc(c4)NC(=O)CCC(=O)O)COC(=O)CCC(=O)O
Canonical_SMILES	OC(=O)CCC(=O)OCc1cc(NC(=O)CCC(=O)O)cc(c1)Nc1c2ccccc2nc2c1cccc2
InChI	1/C28H25N3O7/c32-24(9-10-25(33)34)29-18-13-17(16-38-27(37)12-11-26(35)36)14-19(15-18)30-28-20-5-1-3-7-22(20)31-23-8-4-2-6-21(23)28/h1-8,13-15H,9-12,16H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36)/f/h29-30,33,35H
InChI_3D	1S/C28H25N3O7/c32-24(9-10-25(33)34)29-18-13-17(16-38-27(37)12-11-26(35)36)14-19(15-18)30-28-20-5-1-3-7-22(20)31-23-8-4-2-6-21(23)28/h1-8,13-15H,9-12,16H2,(H,29,32)(H,30,31)(H,33,34)(H,35,36)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,25,26,27,28,10,9,11,24,14,18,17,12,13,15,16,20,21,22,23,19,31,30,29,32,33,36,34,37,35,38/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)(33,34)(35,36)/F:1,2,3,4,5,6,7,8,25,26,27,28,10,9,11,24,14,18,17,12,13,15,16,20,21,22,23,19,31,30,29,32,36,33,37,34,35,38/E:(1,2)(3,4)(5,6)(7,8)(20,21)(22,23)/rA:63nCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1;d2;s3;d4;;;;d5;s6;d9s10;d7s12;s8s13;s9d11;d10s11;s12d13;;;;;s14;s20;s21s25;s22;s23s27;s15d16;s17s19;s18s20;d20;d21;d22;d23;s21;s22;s23s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;s30;s31;s36;s37;/rC:;5.2154,.0028,0;0,-1.0057,0;5.2158,-1.0053,0;.8679,.5079,0;4.3415,.5094,0;.8679,-1.5033,0;4.3422,-1.5068,0;4.1085,4.1358,0;5.8436,4.1429,0;4.9823,2.6367,0;1.7358,0,0;3.4735,.0022,0;4.971,4.6419,0;1.7371,-1.0057,0;3.4738,-1.0059,0;4.1097,3.1357,0;5.8537,3.1378,0;2.6012,.5067,0;7.5857,3.1449,0;10.19,1.6556,0;4.0744,10.1369,0;4.0911,7.137,0;4.9654,5.6418,0;8.4538,2.6485,0;9.3219,2.152,0;4.0799,9.137,0;4.0855,8.137,0;2.6038,-1.5046,0;2.5965,2.2567,0;6.7218,2.6413,0;7.5816,4.1449,0;10.1941,.6556,0;4.9376,10.6418,0;3.2279,6.6322,0;11.0539,2.1592,0;3.2056,10.6321,0;4.9599,6.6418,0;-.4337,.2487,0;5.6486,.2525,0;-.4326,-1.2564,0;5.6486,-1.2557,0;.8679,1.0079,0;4.3406,1.0094,0;.8677,-2.0033,0;4.3417,-2.0068,0;3.6745,4.384,0;6.2748,4.3959,0;4.9829,2.1367,0;4.4655,5.6391,0;5.4654,5.6446,0;8.702,3.0825,0;8.2056,2.2144,0;9.0737,1.718,0;9.5701,2.5861,0;4.5799,9.1397,0;3.5799,9.1342,0;3.5855,8.1342,0;4.5855,8.1398,0;2.1628,2.5055,0;6.7238,2.1413,0;11.488,1.911,0;3.2028,11.1321,0;
Duplicates	CHEMBL109468
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109468.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109468.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109468.sdf