CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108765 (9389)

Formula C₂₈H₂₉NO₄

MW 443.54

InChIKey FUGYGVRJDOXLCO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 62

Number_Heavy_Atoms 33

Number_Rings 4

Number_Bonds 65

Rotat_Bonds 10

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.23

logP 5.2027

PSA 55.84

MR 132.229

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.17933

PM7_Total_Energy_ev -5196.87004

PM7_Electronic_Energy_ev -45414.34398

PM7_Dipole_Debye 5.54362

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.294

PM7_LUMO_Energy_ev -0.245

PM7_COSMO_Area_square_ang 486.29

PM7_COSMO_Volue_cubic_ang 555.76

PM7_Electron_Affinity_ev 0.245

PM7_Ionization_Energy_ev 8.294

PM7_Energy_Gap_ev 8.049

PM7_Global_Hardness_ev 4.0245

PM7_Global_Softness_ev 0.24847807181016277

PM7_Chemical_Potential_ev -4.2695

PM7_Electronigativity_ev 4.2695

PM7_Back_Donation_Energy_ev -1.006125

PM7_Electrophilicity_ev 2.2647074481302023

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

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

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

InChI 1/C28H29NO4/c1-32-24-17-15-23(16-18-24)29-27(22-13-11-21(12-14-22)19-26(30)33-2)25(28(29)31)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,11-18,25,27H,6,9-10,19H2,1-2H3

InChI_3D 1S/C28H29NO4/c1-32-24-17-15-23(16-18-24)29-27(22-13-11-21(12-14-22)19-26(30)33-2)25(28(29)31)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,11-18,25,27H,6,9-10,19H2,1-2H3/t25-,27-/m1/s1

AuxInfo 1/0/N:23,24,1,2,3,28,6,7,26,27,8,9,4,5,10,11,12,13,25,16,15,14,17,18,22,20,21,19,29,31,30,32,33/E:(4,5)(7,8)(11,12)(13,14)(15,16)(17,18)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;s8d9;d6s7;s10d11;s12d13;;;s14;s19s21;;;s15s20;s16;s22;s26s27;s17s19s21;d19;d20;s18s23;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/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;;3.6013,4.7833,0;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;3.8552,3.8161,0;1.834,-6.2698,0;-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;3.1177,4.6564,0;4.0849,4.9103,0;3.4744,5.2669,0;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 CHEMBL108765

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108765.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108765.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108765.sdf

Formula	C₂₈H₂₉NO₄
MW	443.54
InChIKey	FUGYGVRJDOXLCO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	62
Number_Heavy_Atoms	33
Number_Rings	4
Number_Bonds	65
Rotat_Bonds	10
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.23
logP	5.2027
PSA	55.84
MR	132.229
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.17933
PM7_Total_Energy_ev	-5196.87004
PM7_Electronic_Energy_ev	-45414.34398
PM7_Dipole_Debye	5.54362
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.294
PM7_LUMO_Energy_ev	-0.245
PM7_COSMO_Area_square_ang	486.29
PM7_COSMO_Volue_cubic_ang	555.76
PM7_Electron_Affinity_ev	0.245
PM7_Ionization_Energy_ev	8.294
PM7_Energy_Gap_ev	8.049
PM7_Global_Hardness_ev	4.0245
PM7_Global_Softness_ev	0.24847807181016277
PM7_Chemical_Potential_ev	-4.2695
PM7_Electronigativity_ev	4.2695
PM7_Back_Donation_Energy_ev	-1.006125
PM7_Electrophilicity_ev	2.2647074481302023
OPENEYE_Name	methyl 2-[4-[(2~{S},3~{R})-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]acetate
SMILES	c1ccc(cc1)CCCC2C(=O)N(C2c3ccc(cc3)CC(=O)OC)c4ccc(cc4)OC
Canonical_SMILES	COC(=O)Cc1ccc(cc1)[C@@H]1[C@@H](CCCc2ccccc2)C(=O)N1c1ccc(cc1)OC
InChI	1/C28H29NO4/c1-32-24-17-15-23(16-18-24)29-27(22-13-11-21(12-14-22)19-26(30)33-2)25(28(29)31)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,11-18,25,27H,6,9-10,19H2,1-2H3
InChI_3D	1S/C28H29NO4/c1-32-24-17-15-23(16-18-24)29-27(22-13-11-21(12-14-22)19-26(30)33-2)25(28(29)31)10-6-9-20-7-4-3-5-8-20/h3-5,7-8,11-18,25,27H,6,9-10,19H2,1-2H3/t25-,27-/m1/s1
AuxInfo	1/0/N:23,24,1,2,3,28,6,7,26,27,8,9,4,5,10,11,12,13,25,16,15,14,17,18,22,20,21,19,29,31,30,32,33/E:(4,5)(7,8)(11,12)(13,14)(15,16)(17,18)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;s8d9;d6s7;s10d11;s12d13;;;s14;s19s21;;;s15s20;s16;s22;s26s27;s17s19s21;d19;d20;s18s23;s20s24;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s22;s23;s23;s23;s24;s24;s24;s25;s25;s26;s26;s27;s27;s28;s28;/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;;3.6013,4.7833,0;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;3.8552,3.8161,0;1.834,-6.2698,0;-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;3.1177,4.6564,0;4.0849,4.9103,0;3.4744,5.2669,0;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	CHEMBL108765
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108765.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108765.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108765.sdf