CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107596 (8110)

Formula C₂₉H₃₁NO₅

MW 473.57

InChIKey STFVCYKATPKXTM-OKPOJWAQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 35

Number_Rings 4

Number_Bonds 69

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 5.7292

PSA 76.07

MR 139.087

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -126.58326

PM7_Total_Energy_ev -5642.0885

PM7_Electronic_Energy_ev -51191.59477

PM7_Dipole_Debye 6.22653

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.329

PM7_LUMO_Energy_ev -0.052

PM7_COSMO_Area_square_ang 507.74

PM7_COSMO_Volue_cubic_ang 588.09

PM7_Electron_Affinity_ev 0.052

PM7_Ionization_Energy_ev 8.329

PM7_Energy_Gap_ev 8.277

PM7_Global_Hardness_ev 4.1385

PM7_Global_Softness_ev 0.24163344206838228

PM7_Chemical_Potential_ev -4.1905

PM7_Electronigativity_ev 4.1905

PM7_Back_Donation_Energy_ev -1.034625

PM7_Electrophilicity_ev 2.1215766884136764

OPENEYE_Name 2-[4-[(2~{S},3~{R})-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]-2-methyl-propanoic acid

SMILES c1ccc(cc1)CCCC2C(=O)N(C2c3ccc(cc3)OC(C(=O)O)(C)C)c4ccc(cc4)OC

Canonical_SMILES COc1ccc(cc1)N1C(=O)[C@@H]([C@H]1c1ccc(cc1)OC(C(=O)O)(C)C)CCCc1ccccc1

InChI 1/C29H31NO5/c1-29(2,28(32)33)35-24-16-12-21(13-17-24)26-25(11-7-10-20-8-5-4-6-9-20)27(31)30(26)22-14-18-23(34-3)19-15-22/h4-6,8-9,12-19,25-26H,7,10-11H2,1-3H3,(H,32,33)/f/h32H

InChI_3D 1S/C29H31NO5/c1-29(2,28(32)33)35-24-16-12-21(13-17-24)26-25(11-7-10-20-8-5-4-6-9-20)27(31)30(26)22-14-18-23(34-3)19-15-22/h4-6,8-9,12-19,25-26H,7,10-11H2,1-3H3,(H,32,33)/t25-,26-/m1/s1

AuxInfo 1/1/N:23,24,25,1,2,3,28,6,7,26,27,4,5,8,9,10,11,12,13,15,14,16,17,18,22,21,19,20,29,30,31,32,33,34,35/E:(1,2)(5,6)(8,9)(12,13)(14,15)(16,17)(18,19)(32,33)/F:23,24,25,1,2,3,28,6,7,26,27,4,5,8,9,10,11,12,13,15,14,16,17,18,22,21,19,20,29,30,31,33,32,34,35/E:(1,2)(5,6)(8,9)(12,13)(14,15)(16,17)(18,19)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s12d13;s10d11;;;s14;s19s21;;;;s15;s22;s26s27;s20s23s24;s16s19s21;d19;d20;s20;s17s25;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:-6.0103,.0307,0;-5.5084,.8956,0;-5.5173,-.8394,0;.1209,-2.2481,0;1.8559,-2.257,0;-4.5032,.8905,0;-4.5121,-.8445,0;1.459,2.6648,0;2.6796,1.4317,0;.1158,-3.2533,0;1.8508,-3.2622,0;2.1734,3.372,0;3.394,2.1389,0;.991,-1.7551,0;-3.9999,.0204,0;1.7157,1.6983,0;3.1445,3.1126,0;.9807,-3.7655,0;.0051,.9999,0;2.6987,-6.5243,0;.9999,-.0051,0;;1.3308,-6.8833,0;2.3397,-5.1564,0;3.6013,4.7833,0;-3,.0153,0;-1,.0051,0;-2,.0102,0;1.8353,-6.0198,0;1.005,.9948,0;-.6984,1.7106,0;2.6936,-7.5242,0;3.5673,-6.0287,0;3.8552,3.8161,0;.9718,-5.5154,0;-6.5103,.0332,0;-5.7568,1.3295,0;-5.7701,-1.2707,0;-.3104,-1.9953,0;2.2898,-2.0086,0;-4.2523,1.323,0;-4.2656,-1.2795,0;.9765,2.796,0;2.8058,.9479,0;-.3192,-3.4998,0;2.2833,-3.5131,0;2.045,3.8552,0;3.8759,2.0056,0;1.4999,-.0077,0;-.0026,-.5,0;1.7626,-7.1355,0;.8991,-6.6311,0;1.0786,-7.315,0;1.9079,-4.9042,0;2.7714,-5.4086,0;2.5919,-4.7246,0;3.1177,4.6564,0;4.0849,4.9103,0;3.4744,5.2669,0;-2.9974,.5153,0;-3.0025,-.4847,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.9974,.5102,0;-2.0025,-.4898,0;3.999,-6.2809,0;

Duplicates CHEMBL107596

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107596.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107596.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107596.sdf

Formula	C₂₉H₃₁NO₅
MW	473.57
InChIKey	STFVCYKATPKXTM-OKPOJWAQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	35
Number_Rings	4
Number_Bonds	69
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	5.7292
PSA	76.07
MR	139.087
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-126.58326
PM7_Total_Energy_ev	-5642.0885
PM7_Electronic_Energy_ev	-51191.59477
PM7_Dipole_Debye	6.22653
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.329
PM7_LUMO_Energy_ev	-0.052
PM7_COSMO_Area_square_ang	507.74
PM7_COSMO_Volue_cubic_ang	588.09
PM7_Electron_Affinity_ev	0.052
PM7_Ionization_Energy_ev	8.329
PM7_Energy_Gap_ev	8.277
PM7_Global_Hardness_ev	4.1385
PM7_Global_Softness_ev	0.24163344206838228
PM7_Chemical_Potential_ev	-4.1905
PM7_Electronigativity_ev	4.1905
PM7_Back_Donation_Energy_ev	-1.034625
PM7_Electrophilicity_ev	2.1215766884136764
OPENEYE_Name	2-[4-[(2~{S},3~{R})-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]-2-methyl-propanoic acid
SMILES	c1ccc(cc1)CCCC2C(=O)N(C2c3ccc(cc3)OC(C(=O)O)(C)C)c4ccc(cc4)OC
Canonical_SMILES	COc1ccc(cc1)N1C(=O)[C@@H]([C@H]1c1ccc(cc1)OC(C(=O)O)(C)C)CCCc1ccccc1
InChI	1/C29H31NO5/c1-29(2,28(32)33)35-24-16-12-21(13-17-24)26-25(11-7-10-20-8-5-4-6-9-20)27(31)30(26)22-14-18-23(34-3)19-15-22/h4-6,8-9,12-19,25-26H,7,10-11H2,1-3H3,(H,32,33)/f/h32H
InChI_3D	1S/C29H31NO5/c1-29(2,28(32)33)35-24-16-12-21(13-17-24)26-25(11-7-10-20-8-5-4-6-9-20)27(31)30(26)22-14-18-23(34-3)19-15-22/h4-6,8-9,12-19,25-26H,7,10-11H2,1-3H3,(H,32,33)/t25-,26-/m1/s1
AuxInfo	1/1/N:23,24,25,1,2,3,28,6,7,26,27,4,5,8,9,10,11,12,13,15,14,16,17,18,22,21,19,20,29,30,31,32,33,34,35/E:(1,2)(5,6)(8,9)(12,13)(14,15)(16,17)(18,19)(32,33)/F:23,24,25,1,2,3,28,6,7,26,27,4,5,8,9,10,11,12,13,15,14,16,17,18,22,21,19,20,29,30,31,33,32,34,35/E:(1,2)(5,6)(8,9)(12,13)(14,15)(16,17)(18,19)/rA:66cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s12d13;s10d11;;;s14;s19s21;;;;s15;s22;s26s27;s20s23s24;s16s19s21;d19;d20;s20;s17s25;s18s29;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;s33;/rC:-6.0103,.0307,0;-5.5084,.8956,0;-5.5173,-.8394,0;.1209,-2.2481,0;1.8559,-2.257,0;-4.5032,.8905,0;-4.5121,-.8445,0;1.459,2.6648,0;2.6796,1.4317,0;.1158,-3.2533,0;1.8508,-3.2622,0;2.1734,3.372,0;3.394,2.1389,0;.991,-1.7551,0;-3.9999,.0204,0;1.7157,1.6983,0;3.1445,3.1126,0;.9807,-3.7655,0;.0051,.9999,0;2.6987,-6.5243,0;.9999,-.0051,0;;1.3308,-6.8833,0;2.3397,-5.1564,0;3.6013,4.7833,0;-3,.0153,0;-1,.0051,0;-2,.0102,0;1.8353,-6.0198,0;1.005,.9948,0;-.6984,1.7106,0;2.6936,-7.5242,0;3.5673,-6.0287,0;3.8552,3.8161,0;.9718,-5.5154,0;-6.5103,.0332,0;-5.7568,1.3295,0;-5.7701,-1.2707,0;-.3104,-1.9953,0;2.2898,-2.0086,0;-4.2523,1.323,0;-4.2656,-1.2795,0;.9765,2.796,0;2.8058,.9479,0;-.3192,-3.4998,0;2.2833,-3.5131,0;2.045,3.8552,0;3.8759,2.0056,0;1.4999,-.0077,0;-.0026,-.5,0;1.7626,-7.1355,0;.8991,-6.6311,0;1.0786,-7.315,0;1.9079,-4.9042,0;2.7714,-5.4086,0;2.5919,-4.7246,0;3.1177,4.6564,0;4.0849,4.9103,0;3.4744,5.2669,0;-2.9974,.5153,0;-3.0025,-.4847,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.9974,.5102,0;-2.0025,-.4898,0;3.999,-6.2809,0;
Duplicates	CHEMBL107596
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107596.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107596.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107500-0000107749/CHEMBL107596.sdf