CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109919 (10698)

Formula C₂₇H₂₆FNO₃

MW 431.51

InChIKey AKBGNWCOCINVSX-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 4.85

logP 5.6349

PSA 57.61

MR 126.182

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -100.85939

PM7_Total_Energy_ev -5204.71559

PM7_Electronic_Energy_ev -42903.95342

PM7_Dipole_Debye 3.48486

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.992

PM7_LUMO_Energy_ev -0.404

PM7_COSMO_Area_square_ang 466.35

PM7_COSMO_Volue_cubic_ang 534.83

PM7_Electron_Affinity_ev 0.404

PM7_Ionization_Energy_ev 8.992

PM7_Energy_Gap_ev 8.588

PM7_Global_Hardness_ev 4.294

PM7_Global_Softness_ev 0.2328830926874709

PM7_Chemical_Potential_ev -4.698

PM7_Electronigativity_ev 4.698

PM7_Back_Donation_Energy_ev -1.0735

PM7_Electrophilicity_ev 2.570005123428039

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

SMILES c1ccc(cc1)CCCC2C(=O)N(C2c3ccc(cc3)CCC(=O)O)c4ccc(cc4)F

Canonical_SMILES OC(=O)CCc1ccc(cc1)[C@@H]1[C@@H](CCCc2ccccc2)C(=O)N1c1ccc(cc1)F

InChI 1/C27H26FNO3/c28-22-14-16-23(17-15-22)29-26(21-12-9-20(10-13-21)11-18-25(30)31)24(27(29)32)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-10,12-17,24,26H,4,7-8,11,18H2,(H,30,31)/f/h30H

InChI_3D 1S/C27H26FNO3/c28-22-14-16-23(17-15-22)29-26(21-12-9-20(10-13-21)11-18-25(30)31)24(27(29)32)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-10,12-17,24,26H,4,7-8,11,18H2,(H,30,31)/t24-,26-/m1/s1

AuxInfo 1/1/N:1,2,3,27,6,7,24,26,8,9,23,4,5,12,13,10,11,25,15,16,14,18,17,22,20,21,19,32,28,30,31,29/E:(2,3)(5,6)(9,10)(12,13)(14,15)(16,17)(30,31)/F:1,2,3,27,6,7,24,26,8,9,23,4,5,12,13,10,11,25,15,16,14,18,17,22,20,21,19,32,28,31,30,29/E:(2,3)(5,6)(9,10)(12,13)(14,15)(16,17)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;d6s7;s8d9;s10d11;s12d13;;;s14;s19s21;s16;s15;s20s23;s22;s24s26;s17s19s21;d19;d20;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-6.0103,.0307,0;-5.5084,.8956,0;-5.5173,-.8394,0;1.8559,-2.257,0;.1209,-2.2481,0;-4.5032,.8905,0;-4.5121,-.8445,0;1.8508,-3.2622,0;.1158,-3.2533,0;1.459,2.6648,0;2.6796,1.4317,0;2.1734,3.372,0;3.394,2.1389,0;.991,-1.7551,0;-3.9999,.0204,0;.9807,-3.7655,0;1.7157,1.6983,0;3.1445,3.1126,0;.0051,.9999,0;.9654,-6.7654,0;.9999,-.0051,0;;.9756,-4.7654,0;-3,.0153,0;.9705,-5.7654,0;-1,.0051,0;-2,.0102,0;1.005,.9948,0;-.6984,1.7106,0;.0969,-7.261,0;1.8289,-7.2698,0;3.8552,3.8161,0;-6.5103,.0332,0;-5.7568,1.3295,0;-5.7701,-1.2707,0;2.2898,-2.0086,0;-.3104,-1.9953,0;-4.2523,1.323,0;-4.2656,-1.2795,0;2.2833,-3.5131,0;-.3192,-3.4998,0;.9765,2.796,0;2.8058,.9479,0;2.045,3.8552,0;3.8759,2.0056,0;1.4999,-.0077,0;-.0026,-.5,0;1.4756,-4.768,0;.4756,-4.7629,0;-2.9974,.5153,0;-3.0025,-.4847,0;.4705,-5.7629,0;1.4705,-5.768,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.9974,.5102,0;-2.0025,-.4898,0;1.8263,-7.7698,0;

Duplicates CHEMBL109919

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109919.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109919.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109919.sdf

Formula	C₂₇H₂₆FNO₃
MW	431.51
InChIKey	AKBGNWCOCINVSX-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	4.85
logP	5.6349
PSA	57.61
MR	126.182
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-100.85939
PM7_Total_Energy_ev	-5204.71559
PM7_Electronic_Energy_ev	-42903.95342
PM7_Dipole_Debye	3.48486
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.992
PM7_LUMO_Energy_ev	-0.404
PM7_COSMO_Area_square_ang	466.35
PM7_COSMO_Volue_cubic_ang	534.83
PM7_Electron_Affinity_ev	0.404
PM7_Ionization_Energy_ev	8.992
PM7_Energy_Gap_ev	8.588
PM7_Global_Hardness_ev	4.294
PM7_Global_Softness_ev	0.2328830926874709
PM7_Chemical_Potential_ev	-4.698
PM7_Electronigativity_ev	4.698
PM7_Back_Donation_Energy_ev	-1.0735
PM7_Electrophilicity_ev	2.570005123428039
OPENEYE_Name	3-[4-[(2~{S},3~{R})-1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoic acid
SMILES	c1ccc(cc1)CCCC2C(=O)N(C2c3ccc(cc3)CCC(=O)O)c4ccc(cc4)F
Canonical_SMILES	OC(=O)CCc1ccc(cc1)[C@@H]1[C@@H](CCCc2ccccc2)C(=O)N1c1ccc(cc1)F
InChI	1/C27H26FNO3/c28-22-14-16-23(17-15-22)29-26(21-12-9-20(10-13-21)11-18-25(30)31)24(27(29)32)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-10,12-17,24,26H,4,7-8,11,18H2,(H,30,31)/f/h30H
InChI_3D	1S/C27H26FNO3/c28-22-14-16-23(17-15-22)29-26(21-12-9-20(10-13-21)11-18-25(30)31)24(27(29)32)8-4-7-19-5-2-1-3-6-19/h1-3,5-6,9-10,12-17,24,26H,4,7-8,11,18H2,(H,30,31)/t24-,26-/m1/s1
AuxInfo	1/1/N:1,2,3,27,6,7,24,26,8,9,23,4,5,12,13,10,11,25,15,16,14,18,17,22,20,21,19,32,28,30,31,29/E:(2,3)(5,6)(9,10)(12,13)(14,15)(16,17)(30,31)/F:1,2,3,27,6,7,24,26,8,9,23,4,5,12,13,10,11,25,15,16,14,18,17,22,20,21,19,32,28,31,30,29/E:(2,3)(5,6)(9,10)(12,13)(14,15)(16,17)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;d6s7;s8d9;s10d11;s12d13;;;s14;s19s21;s16;s15;s20s23;s22;s24s26;s17s19s21;d19;d20;s20;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s31;/rC:-6.0103,.0307,0;-5.5084,.8956,0;-5.5173,-.8394,0;1.8559,-2.257,0;.1209,-2.2481,0;-4.5032,.8905,0;-4.5121,-.8445,0;1.8508,-3.2622,0;.1158,-3.2533,0;1.459,2.6648,0;2.6796,1.4317,0;2.1734,3.372,0;3.394,2.1389,0;.991,-1.7551,0;-3.9999,.0204,0;.9807,-3.7655,0;1.7157,1.6983,0;3.1445,3.1126,0;.0051,.9999,0;.9654,-6.7654,0;.9999,-.0051,0;;.9756,-4.7654,0;-3,.0153,0;.9705,-5.7654,0;-1,.0051,0;-2,.0102,0;1.005,.9948,0;-.6984,1.7106,0;.0969,-7.261,0;1.8289,-7.2698,0;3.8552,3.8161,0;-6.5103,.0332,0;-5.7568,1.3295,0;-5.7701,-1.2707,0;2.2898,-2.0086,0;-.3104,-1.9953,0;-4.2523,1.323,0;-4.2656,-1.2795,0;2.2833,-3.5131,0;-.3192,-3.4998,0;.9765,2.796,0;2.8058,.9479,0;2.045,3.8552,0;3.8759,2.0056,0;1.4999,-.0077,0;-.0026,-.5,0;1.4756,-4.768,0;.4756,-4.7629,0;-2.9974,.5153,0;-3.0025,-.4847,0;.4705,-5.7629,0;1.4705,-5.768,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.9974,.5102,0;-2.0025,-.4898,0;1.8263,-7.7698,0;
Duplicates	CHEMBL109919
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109919.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109919.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109750-0000109999/CHEMBL109919.sdf