CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5191755_s0 (2534093)

Formula C₃₂H₃₄N₂O₅S

MW 558.69

InChIKey RZCZPIQPGLXZDP-ACIDLTHQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 74

Number_Heavy_Atoms 40

Number_Rings 4

Number_Bonds 77

Rotat_Bonds 16

Unbranched_Chain 5

Chiral_Centers 1

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 1

XLogP3 0

XLogP 3.09

logP 6.0638

PSA 125.99

MR 158.391

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -117.20876

PM7_Total_Energy_ev -6414.19214

PM7_Electronic_Energy_ev -66312.94585

PM7_Dipole_Debye 5.23887

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.428

PM7_LUMO_Energy_ev -0.621

PM7_COSMO_Area_square_ang 520.23

PM7_COSMO_Volue_cubic_ang 724.62

PM7_Electron_Affinity_ev 0.621

PM7_Ionization_Energy_ev 8.428

PM7_Energy_Gap_ev 7.807

PM7_Global_Hardness_ev 3.9035

PM7_Global_Softness_ev 0.2561803509670808

PM7_Chemical_Potential_ev -4.5245

PM7_Electronigativity_ev 4.5245

PM7_Back_Donation_Energy_ev -0.975875

PM7_Electrophilicity_ev 2.622146823363648

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

SMILES c1ccc(cc1)C(=O)c2ccccc2NC(C(=O)O)Cc3ccc(cc3)OCCc4c(sc(n4)CCCOC)C

Canonical_SMILES COCCCc1sc(c(n1)CCOc1ccc(cc1)C[C@@H](C(=O)O)Nc1ccccc1C(=O)c1ccccc1)C

InChI 1/C32H34N2O5S/c1-22-27(34-30(40-22)13-8-19-38-2)18-20-39-25-16-14-23(15-17-25)21-29(32(36)37)33-28-12-7-6-11-26(28)31(35)24-9-4-3-5-10-24/h3-7,9-12,14-17,29,33H,8,13,18-21H2,1-2H3,(H,36,37)/f/h36H

InChI_3D 1S/C32H34N2O5S/c1-22-27(34-30(40-22)13-8-19-38-2)18-20-39-25-16-14-23(15-17-25)21-29(32(36)37)33-28-12-7-6-11-26(28)31(35)24-9-4-3-5-10-24/h3-7,9-12,14-17,29,33H,8,13,18-21H2,1-2H3,(H,36,37)/t29-/m0/s1

AuxInfo 1/1/N:24,25,1,2,3,4,5,29,6,7,8,11,28,9,10,12,13,27,31,30,26,20,16,14,18,15,19,17,32,21,22,23,34,33,35,36,37,39,38,40/E:(4,5)(9,10)(14,15)(16,17)(36,37)/F:24,25,1,2,3,4,5,29,6,7,8,11,28,9,10,12,13,27,31,30,26,20,16,14,18,15,19,17,32,21,22,23,34,33,35,37,36,39,38,40/E:(4,5)(9,10)(14,15)(16,17)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;d8;s9d10;d11s15;s12d13;;d19;;s14s15;;s20;;s16;s19;s21;s28;s27;s29;s23s26;s19d21;s17s32;d22;d23;s23;s18s30;s25s31;s20s21;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;s29;s30;s30;s31;s31;s32;s34;s37;/rC:-13.4808,-1.1964,0;-13.0752,-2.1105,0;-12.8967,-.3847,0;-9.5159,-4.2216,0;-8.5218,-4.3304,0;-12.0754,-2.2139,0;-11.8968,-.4881,0;-9.9241,-3.3087,0;-4.1735,-1.2961,0;-4.3572,-3.0213,0;-7.9299,-3.5179,0;-3.174,-1.4025,0;-3.3576,-3.1277,0;-11.4811,-1.4033,0;-9.3322,-2.4963,0;-4.7601,-2.1061,0;-8.3321,-2.5968,0;-2.761,-2.3189,0;;-.3065,.9519,0;1.3131,.9519,0;-9.7404,-1.5834,0;-6.643,-.9,0;-1.2577,1.2606,0;6.0704,2.4907,0;-5.7544,-2.0002,0;-.5889,-.8082,0;2.2646,1.2597,0;3.216,1.5674,0;-1.1777,-1.6165,0;4.1675,1.8752,0;-6.7488,-1.8944,0;1.0014,0,0;-7.7432,-1.7885,0;-9.1539,-.7734,0;-5.7289,-.4945,0;-7.4512,-.3111,0;-1.7666,-2.4247,0;5.119,2.1829,0;.5007,1.5426,0;-13.9782,-1.1449,0;-13.3691,-2.515,0;-13.1015,.0715,0;-9.8103,-4.6258,0;-8.3197,-4.7877,0;-11.8726,-2.671,0;-11.6048,-.0823,0;-10.4214,-3.2565,0;-4.377,-.8393,0;-4.6522,-3.425,0;-7.4329,-3.5723,0;-2.8807,-.9975,0;-3.1562,-3.5854,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;5.9166,2.9664,0;6.5462,2.6445,0;6.2243,2.0149,0;-5.8074,-2.4974,0;-5.7015,-1.503,0;-.1847,-1.1027,0;-.993,-.5138,0;2.1107,1.7354,0;2.4184,.7839,0;3.0622,2.0431,0;3.3699,1.0917,0;-.7736,-1.9109,0;-1.5818,-1.322,0;4.0136,2.3509,0;4.3214,1.3994,0;-6.8018,-2.3916,0;-7.946,-1.3315,0;-7.3983,.1861,0;

Duplicates CHEMBL5191755_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191755_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191755_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191755_s0.sdf

Formula	C₃₂H₃₄N₂O₅S
MW	558.69
InChIKey	RZCZPIQPGLXZDP-ACIDLTHQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	74
Number_Heavy_Atoms	40
Number_Rings	4
Number_Bonds	77
Rotat_Bonds	16
Unbranched_Chain	5
Chiral_Centers	1
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	1
XLogP3	0
XLogP	3.09
logP	6.0638
PSA	125.99
MR	158.391
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-117.20876
PM7_Total_Energy_ev	-6414.19214
PM7_Electronic_Energy_ev	-66312.94585
PM7_Dipole_Debye	5.23887
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.428
PM7_LUMO_Energy_ev	-0.621
PM7_COSMO_Area_square_ang	520.23
PM7_COSMO_Volue_cubic_ang	724.62
PM7_Electron_Affinity_ev	0.621
PM7_Ionization_Energy_ev	8.428
PM7_Energy_Gap_ev	7.807
PM7_Global_Hardness_ev	3.9035
PM7_Global_Softness_ev	0.2561803509670808
PM7_Chemical_Potential_ev	-4.5245
PM7_Electronigativity_ev	4.5245
PM7_Back_Donation_Energy_ev	-0.975875
PM7_Electrophilicity_ev	2.622146823363648
OPENEYE_Name	(2~{S})-2-(2-benzoylanilino)-3-[4-[2-[2-(3-methoxypropyl)-5-methyl-thiazol-4-yl]ethoxy]phenyl]propanoic acid
SMILES	c1ccc(cc1)C(=O)c2ccccc2NC(C(=O)O)Cc3ccc(cc3)OCCc4c(sc(n4)CCCOC)C
Canonical_SMILES	COCCCc1sc(c(n1)CCOc1ccc(cc1)C[C@@H](C(=O)O)Nc1ccccc1C(=O)c1ccccc1)C
InChI	1/C32H34N2O5S/c1-22-27(34-30(40-22)13-8-19-38-2)18-20-39-25-16-14-23(15-17-25)21-29(32(36)37)33-28-12-7-6-11-26(28)31(35)24-9-4-3-5-10-24/h3-7,9-12,14-17,29,33H,8,13,18-21H2,1-2H3,(H,36,37)/f/h36H
InChI_3D	1S/C32H34N2O5S/c1-22-27(34-30(40-22)13-8-19-38-2)18-20-39-25-16-14-23(15-17-25)21-29(32(36)37)33-28-12-7-6-11-26(28)31(35)24-9-4-3-5-10-24/h3-7,9-12,14-17,29,33H,8,13,18-21H2,1-2H3,(H,36,37)/t29-/m0/s1
AuxInfo	1/1/N:24,25,1,2,3,4,5,29,6,7,8,11,28,9,10,12,13,27,31,30,26,20,16,14,18,15,19,17,32,21,22,23,34,33,35,36,37,39,38,40/E:(4,5)(9,10)(14,15)(16,17)(36,37)/F:24,25,1,2,3,4,5,29,6,7,8,11,28,9,10,12,13,27,31,30,26,20,16,14,18,15,19,17,32,21,22,23,34,33,35,37,36,39,38,40/E:(4,5)(9,10)(14,15)(16,17)/rA:74cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOOOSHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;;s5;d9;s10;d6s7;d8;s9d10;d11s15;s12d13;;d19;;s14s15;;s20;;s16;s19;s21;s28;s27;s29;s23s26;s19d21;s17s32;d22;d23;s23;s18s30;s25s31;s20s21;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;s29;s30;s30;s31;s31;s32;s34;s37;/rC:-13.4808,-1.1964,0;-13.0752,-2.1105,0;-12.8967,-.3847,0;-9.5159,-4.2216,0;-8.5218,-4.3304,0;-12.0754,-2.2139,0;-11.8968,-.4881,0;-9.9241,-3.3087,0;-4.1735,-1.2961,0;-4.3572,-3.0213,0;-7.9299,-3.5179,0;-3.174,-1.4025,0;-3.3576,-3.1277,0;-11.4811,-1.4033,0;-9.3322,-2.4963,0;-4.7601,-2.1061,0;-8.3321,-2.5968,0;-2.761,-2.3189,0;;-.3065,.9519,0;1.3131,.9519,0;-9.7404,-1.5834,0;-6.643,-.9,0;-1.2577,1.2606,0;6.0704,2.4907,0;-5.7544,-2.0002,0;-.5889,-.8082,0;2.2646,1.2597,0;3.216,1.5674,0;-1.1777,-1.6165,0;4.1675,1.8752,0;-6.7488,-1.8944,0;1.0014,0,0;-7.7432,-1.7885,0;-9.1539,-.7734,0;-5.7289,-.4945,0;-7.4512,-.3111,0;-1.7666,-2.4247,0;5.119,2.1829,0;.5007,1.5426,0;-13.9782,-1.1449,0;-13.3691,-2.515,0;-13.1015,.0715,0;-9.8103,-4.6258,0;-8.3197,-4.7877,0;-11.8726,-2.671,0;-11.6048,-.0823,0;-10.4214,-3.2565,0;-4.377,-.8393,0;-4.6522,-3.425,0;-7.4329,-3.5723,0;-2.8807,-.9975,0;-3.1562,-3.5854,0;-1.412,.785,0;-1.1034,1.7361,0;-1.7333,1.4149,0;5.9166,2.9664,0;6.5462,2.6445,0;6.2243,2.0149,0;-5.8074,-2.4974,0;-5.7015,-1.503,0;-.1847,-1.1027,0;-.993,-.5138,0;2.1107,1.7354,0;2.4184,.7839,0;3.0622,2.0431,0;3.3699,1.0917,0;-.7736,-1.9109,0;-1.5818,-1.322,0;4.0136,2.3509,0;4.3214,1.3994,0;-6.8018,-2.3916,0;-7.946,-1.3315,0;-7.3983,.1861,0;
Duplicates	CHEMBL5191755_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191755_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191755_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005191750-0005191999/CHEMBL5191755_s0.sdf