CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107930 (8491)

Formula C₂₇H₂₆FNO₃

MW 431.51

InChIKey LXRIEWPKWUPJFP-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 32

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 5.51

logP 5.3332

PSA 46.61

MR 125.695

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -89.16003

PM7_Total_Energy_ev -5204.20512

PM7_Electronic_Energy_ev -43229.4118

PM7_Dipole_Debye 5.54067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.886

PM7_LUMO_Energy_ev -0.352

PM7_COSMO_Area_square_ang 464.7

PM7_COSMO_Volue_cubic_ang 532.14

PM7_Electron_Affinity_ev 0.352

PM7_Ionization_Energy_ev 8.886

PM7_Energy_Gap_ev 8.534

PM7_Global_Hardness_ev 4.267

PM7_Global_Softness_ev 0.23435669088352473

PM7_Chemical_Potential_ev -4.619

PM7_Electronigativity_ev 4.619

PM7_Back_Donation_Energy_ev -1.06675

PM7_Electrophilicity_ev 2.500018865713616

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

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

Canonical_SMILES COC(=O)Cc1ccc(cc1)[C@@H]1[C@@H](CCCc2ccccc2)C(=O)N1c1ccc(cc1)F

InChI 1/C27H26FNO3/c1-32-25(30)18-20-10-12-21(13-11-20)26-24(9-5-8-19-6-3-2-4-7-19)27(31)29(26)23-16-14-22(28)15-17-23/h2-4,6-7,10-17,24,26H,5,8-9,18H2,1H3

InChI_3D 1S/C27H26FNO3/c1-32-25(30)18-20-10-12-21(13-11-20)26-24(9-5-8-19-6-3-2-4-7-19)27(31)29(26)23-16-14-22(28)15-17-23/h2-4,6-7,10-17,24,26H,5,8-9,18H2,1H3/t24-,26-/m1/s1

AuxInfo 1/0/N:23,1,2,3,27,6,7,25,26,8,9,4,5,12,13,10,11,24,16,15,14,18,17,22,20,21,19,32,28,30,29,31/E:(3,4)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;s8d9;d6s7;s10d11;s12d13;;;s14;s19s21;;s15s20;s16;s22;s25s26;s17s19s21;d19;d20;s20s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/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;.9807,-3.7655,0;-3.9999,.0204,0;1.7157,1.6983,0;3.1445,3.1126,0;.0051,.9999,0;.9705,-5.7654,0;.9999,-.0051,0;;1.8289,-7.2698,0;.9756,-4.7654,0;-3,.0153,0;-1,.0051,0;-2,.0102,0;1.005,.9948,0;-.6984,1.7106,0;.102,-6.261,0;1.834,-6.2698,0;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;2.3289,-7.2724,0;1.8263,-7.7698,0;1.3289,-7.2673,0;1.4756,-4.768,0;.4756,-4.7629,0;-2.9974,.5153,0;-3.0025,-.4847,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.9974,.5102,0;-2.0025,-.4898,0;

Duplicates CHEMBL107930

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107930.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107930.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107930.sdf

Formula	C₂₇H₂₆FNO₃
MW	431.51
InChIKey	LXRIEWPKWUPJFP-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	32
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	5.51
logP	5.3332
PSA	46.61
MR	125.695
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-89.16003
PM7_Total_Energy_ev	-5204.20512
PM7_Electronic_Energy_ev	-43229.4118
PM7_Dipole_Debye	5.54067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.886
PM7_LUMO_Energy_ev	-0.352
PM7_COSMO_Area_square_ang	464.7
PM7_COSMO_Volue_cubic_ang	532.14
PM7_Electron_Affinity_ev	0.352
PM7_Ionization_Energy_ev	8.886
PM7_Energy_Gap_ev	8.534
PM7_Global_Hardness_ev	4.267
PM7_Global_Softness_ev	0.23435669088352473
PM7_Chemical_Potential_ev	-4.619
PM7_Electronigativity_ev	4.619
PM7_Back_Donation_Energy_ev	-1.06675
PM7_Electrophilicity_ev	2.500018865713616
OPENEYE_Name	methyl 2-[4-[(2~{S},3~{R})-1-(4-fluorophenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]acetate
SMILES	c1ccc(cc1)CCCC2C(=O)N(C2c3ccc(cc3)CC(=O)OC)c4ccc(cc4)F
Canonical_SMILES	COC(=O)Cc1ccc(cc1)[C@@H]1[C@@H](CCCc2ccccc2)C(=O)N1c1ccc(cc1)F
InChI	1/C27H26FNO3/c1-32-25(30)18-20-10-12-21(13-11-20)26-24(9-5-8-19-6-3-2-4-7-19)27(31)29(26)23-16-14-22(28)15-17-23/h2-4,6-7,10-17,24,26H,5,8-9,18H2,1H3
InChI_3D	1S/C27H26FNO3/c1-32-25(30)18-20-10-12-21(13-11-20)26-24(9-5-8-19-6-3-2-4-7-19)27(31)29(26)23-16-14-22(28)15-17-23/h2-4,6-7,10-17,24,26H,5,8-9,18H2,1H3/t24-,26-/m1/s1
AuxInfo	1/0/N:23,1,2,3,27,6,7,25,26,8,9,4,5,12,13,10,11,24,16,15,14,18,17,22,20,21,19,32,28,30,29,31/E:(3,4)(6,7)(10,11)(12,13)(14,15)(16,17)/rA:58cCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;s8d9;d6s7;s10d11;s12d13;;;s14;s19s21;;s15s20;s16;s22;s25s26;s17s19s21;d19;d20;s20s23;s18;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;/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;.9807,-3.7655,0;-3.9999,.0204,0;1.7157,1.6983,0;3.1445,3.1126,0;.0051,.9999,0;.9705,-5.7654,0;.9999,-.0051,0;;1.8289,-7.2698,0;.9756,-4.7654,0;-3,.0153,0;-1,.0051,0;-2,.0102,0;1.005,.9948,0;-.6984,1.7106,0;.102,-6.261,0;1.834,-6.2698,0;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;2.3289,-7.2724,0;1.8263,-7.7698,0;1.3289,-7.2673,0;1.4756,-4.768,0;.4756,-4.7629,0;-2.9974,.5153,0;-3.0025,-.4847,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.9974,.5102,0;-2.0025,-.4898,0;
Duplicates	CHEMBL107930
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107930.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107930.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107750-0000107999/CHEMBL107930.sdf