CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106666 (7057)

Formula C₂₉H₂₈N₂O₆

MW 500.55

InChIKey KEGOAFNIGUBYHZ-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 37

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 13

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 1

XLogP3 0

XLogP 2.04

logP 5.2389

PSA 110.89

MR 139.149

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -153.56098

PM7_Total_Energy_ev -6083.04495

PM7_Electronic_Energy_ev -58926.73308

PM7_Dipole_Debye 3.06913

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.516

PM7_LUMO_Energy_ev -0.547

PM7_COSMO_Area_square_ang 462.71

PM7_COSMO_Volue_cubic_ang 616.78

PM7_Electron_Affinity_ev 0.547

PM7_Ionization_Energy_ev 8.516

PM7_Energy_Gap_ev 7.969

PM7_Global_Hardness_ev 3.9845

PM7_Global_Softness_ev 0.25097251850922325

PM7_Chemical_Potential_ev -4.5315

PM7_Electronigativity_ev 4.5315

PM7_Back_Donation_Energy_ev -0.996125

PM7_Electrophilicity_ev 2.576796618145313

OPENEYE_Name (2~{S})-2-(2-methoxycarbonylanilino)-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]propanoic acid

SMILES c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC(C(=O)O)Nc4ccccc4C(=O)OC

Canonical_SMILES COC(=O)c1ccccc1N[C@H](C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1

InChI 1/C29H28N2O6/c1-19-24(31-27(37-19)21-8-4-3-5-9-21)16-17-36-22-14-12-20(13-15-22)18-26(28(32)33)30-25-11-7-6-10-23(25)29(34)35-2/h3-15,26,30H,16-18H2,1-2H3,(H,32,33)/f/h32H

InChI_3D 1S/C29H28N2O6/c1-19-24(31-27(37-19)21-8-4-3-5-9-21)16-17-36-22-14-12-20(13-15-22)18-26(28(32)33)30-25-11-7-6-10-23(25)29(34)35-2/h3-15,26,30H,16-18H2,1-2H3,(H,32,33)/t26-/m0/s1

AuxInfo 1/1/N:24,25,1,2,3,4,5,6,7,8,11,9,10,12,13,27,28,26,20,16,14,18,15,19,17,29,21,23,22,31,30,33,35,32,37,36,34/E:(4,5)(8,9)(12,13)(14,15)(32,33)/F:24,25,1,2,3,4,5,6,7,8,11,9,10,12,13,27,28,26,20,16,14,18,15,19,17,29,21,23,22,31,30,35,33,32,37,36,34/E:(4,5)(8,9)(12,13)(14,15)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;d8;s9d10;d11s15;s12d13;;d19;s14;s15;;s20;;s16;s19;s27;s23s26;s19d21;s17s29;d22;d23;s20s21;s23;s18s28;s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s35;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;-8.964,.9632,0;-7.9693,.8603,0;3.0146,.5905,0;2.4806,2.2413,0;-9.5552,.1567,0;-4.1735,-1.2961,0;-4.3572,-3.0213,0;-7.5617,-.0586,0;-3.174,-1.4025,0;-3.3576,-3.1277,0;2.2646,1.2597,0;-9.1476,-.7621,0;-4.7601,-2.1061,0;-8.1487,-.8744,0;-2.761,-2.3189,0;;-.3065,.9519,0;1.3131,.9519,0;-9.7388,-1.5686,0;-6.8547,-2.8887,0;-1.2577,1.2606,0;-9.9272,-3.2904,0;-5.7544,-2.0002,0;-.5889,-.8082,0;-1.1777,-1.6165,0;-6.7488,-1.8944,0;1.0014,0,0;-7.7432,-1.7885,0;-10.7329,-1.4599,0;-6.0464,-3.4776,0;.5007,1.5426,0;-7.7688,-3.2943,0;-1.7666,-2.4247,0;-9.336,-2.4839,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;-9.1668,1.4203,0;-7.6754,1.2648,0;2.9114,.1013,0;2.1105,2.5775,0;-10.0523,.2103,0;-4.377,-.8393,0;-4.6522,-3.425,0;-7.0643,-.11,0;-2.8807,-.9975,0;-3.1562,-3.5854,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-9.524,-3.586,0;-10.3305,-2.9948,0;-10.2229,-3.6937,0;-5.8074,-2.4974,0;-5.7015,-1.503,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-6.6959,-1.3972,0;-8.0376,-2.1926,0;-7.8217,-3.7915,0;

Duplicates CHEMBL106666

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106666.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106666.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106666.sdf

Formula	C₂₉H₂₈N₂O₆
MW	500.55
InChIKey	KEGOAFNIGUBYHZ-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	37
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	13
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	1
XLogP3	0
XLogP	2.04
logP	5.2389
PSA	110.89
MR	139.149
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-153.56098
PM7_Total_Energy_ev	-6083.04495
PM7_Electronic_Energy_ev	-58926.73308
PM7_Dipole_Debye	3.06913
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.516
PM7_LUMO_Energy_ev	-0.547
PM7_COSMO_Area_square_ang	462.71
PM7_COSMO_Volue_cubic_ang	616.78
PM7_Electron_Affinity_ev	0.547
PM7_Ionization_Energy_ev	8.516
PM7_Energy_Gap_ev	7.969
PM7_Global_Hardness_ev	3.9845
PM7_Global_Softness_ev	0.25097251850922325
PM7_Chemical_Potential_ev	-4.5315
PM7_Electronigativity_ev	4.5315
PM7_Back_Donation_Energy_ev	-0.996125
PM7_Electrophilicity_ev	2.576796618145313
OPENEYE_Name	(2~{S})-2-(2-methoxycarbonylanilino)-3-[4-[2-(5-methyl-2-phenyl-oxazol-4-yl)ethoxy]phenyl]propanoic acid
SMILES	c1ccc(cc1)c2nc(c(o2)C)CCOc3ccc(cc3)CC(C(=O)O)Nc4ccccc4C(=O)OC
Canonical_SMILES	COC(=O)c1ccccc1N[C@H](C(=O)O)Cc1ccc(cc1)OCCc1nc(oc1C)c1ccccc1
InChI	1/C29H28N2O6/c1-19-24(31-27(37-19)21-8-4-3-5-9-21)16-17-36-22-14-12-20(13-15-22)18-26(28(32)33)30-25-11-7-6-10-23(25)29(34)35-2/h3-15,26,30H,16-18H2,1-2H3,(H,32,33)/f/h32H
InChI_3D	1S/C29H28N2O6/c1-19-24(31-27(37-19)21-8-4-3-5-9-21)16-17-36-22-14-12-20(13-15-22)18-26(28(32)33)30-25-11-7-6-10-23(25)29(34)35-2/h3-15,26,30H,16-18H2,1-2H3,(H,32,33)/t26-/m0/s1
AuxInfo	1/1/N:24,25,1,2,3,4,5,6,7,8,11,9,10,12,13,27,28,26,20,16,14,18,15,19,17,29,21,23,22,31,30,33,35,32,37,36,34/E:(4,5)(8,9)(12,13)(14,15)(32,33)/F:24,25,1,2,3,4,5,6,7,8,11,9,10,12,13,27,28,26,20,16,14,18,15,19,17,29,21,23,22,31,30,35,33,32,37,36,34/E:(4,5)(8,9)(12,13)(14,15)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;d8;s9d10;d11s15;s12d13;;d19;s14;s15;;s20;;s16;s19;s27;s23s26;s19d21;s17s29;d22;d23;s20s21;s23;s18s28;s22s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s29;s31;s35;/rC:4.1774,1.8784,0;3.971,.8999,0;3.4371,2.5507,0;-8.964,.9632,0;-7.9693,.8603,0;3.0146,.5905,0;2.4806,2.2413,0;-9.5552,.1567,0;-4.1735,-1.2961,0;-4.3572,-3.0213,0;-7.5617,-.0586,0;-3.174,-1.4025,0;-3.3576,-3.1277,0;2.2646,1.2597,0;-9.1476,-.7621,0;-4.7601,-2.1061,0;-8.1487,-.8744,0;-2.761,-2.3189,0;;-.3065,.9519,0;1.3131,.9519,0;-9.7388,-1.5686,0;-6.8547,-2.8887,0;-1.2577,1.2606,0;-9.9272,-3.2904,0;-5.7544,-2.0002,0;-.5889,-.8082,0;-1.1777,-1.6165,0;-6.7488,-1.8944,0;1.0014,0,0;-7.7432,-1.7885,0;-10.7329,-1.4599,0;-6.0464,-3.4776,0;.5007,1.5426,0;-7.7688,-3.2943,0;-1.7666,-2.4247,0;-9.336,-2.4839,0;4.6531,2.0322,0;4.3426,.5653,0;3.5424,3.0394,0;-9.1668,1.4203,0;-7.6754,1.2648,0;2.9114,.1013,0;2.1105,2.5775,0;-10.0523,.2103,0;-4.377,-.8393,0;-4.6522,-3.425,0;-7.0643,-.11,0;-2.8807,-.9975,0;-3.1562,-3.5854,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;-9.524,-3.586,0;-10.3305,-2.9948,0;-10.2229,-3.6937,0;-5.8074,-2.4974,0;-5.7015,-1.503,0;-.1847,-1.1027,0;-.993,-.5138,0;-.7736,-1.9109,0;-1.5818,-1.322,0;-6.6959,-1.3972,0;-8.0376,-2.1926,0;-7.8217,-3.7915,0;
Duplicates	CHEMBL106666
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106666.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106666.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106500-0000106749/CHEMBL106666.sdf