CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109701 (10442)

Formula C₃₀H₃₃NO₅

MW 487.59

InChIKey ARZZDHUKAVUMEZ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 69

Number_Heavy_Atoms 36

Number_Rings 4

Number_Bonds 72

Rotat_Bonds 11

Unbranched_Chain 3

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.97

logP 5.8176

PSA 65.07

MR 143.407

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.58003

PM7_Total_Energy_ev -5791.63281

PM7_Electronic_Energy_ev -53961.91102

PM7_Dipole_Debye 6.29098

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.367

PM7_LUMO_Energy_ev -0.222

PM7_COSMO_Area_square_ang 522.04

PM7_COSMO_Volue_cubic_ang 610.27

PM7_Electron_Affinity_ev 0.222

PM7_Ionization_Energy_ev 8.367

PM7_Energy_Gap_ev 8.145

PM7_Global_Hardness_ev 4.0725

PM7_Global_Softness_ev 0.24554941682013506

PM7_Chemical_Potential_ev -4.2945

PM7_Electronigativity_ev 4.2945

PM7_Back_Donation_Energy_ev -1.018125

PM7_Electrophilicity_ev 2.2643008287292816

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

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

Canonical_SMILES COC(=O)C(Oc1ccc(cc1)[C@@H]1[C@@H](CCCc2ccccc2)C(=O)N1c1ccc(cc1)OC)(C)C

InChI 1/C30H33NO5/c1-30(2,29(33)35-4)36-25-17-13-22(14-18-25)27-26(12-8-11-21-9-6-5-7-10-21)28(32)31(27)23-15-19-24(34-3)20-16-23/h5-7,9-10,13-20,26-27H,8,11-12H2,1-4H3

InChI_3D 1S/C30H33NO5/c1-30(2,29(33)35-4)36-25-17-13-22(14-18-25)27-26(12-8-11-21-9-6-5-7-10-21)28(32)31(27)23-15-19-24(34-3)20-16-23/h5-7,9-10,13-20,26-27H,8,11-12H2,1-4H3/t26-,27-/m1/s1

AuxInfo 1/0/N:23,24,25,26,1,2,3,29,6,7,27,28,4,5,8,9,10,11,12,13,15,14,16,17,18,22,21,19,20,30,31,32,33,34,36,35/E:(1,2)(6,7)(9,10)(13,14)(15,16)(17,18)(19,20)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s12d13;s10d11;;;s14;s19s21;;;;;s15;s22;s27s28;s20s23s24;s16s19s21;d19;d20;s17s25;s18s30;s20s26;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;s26;s27;s27;s28;s28;s29;s29;/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;4.4308,-6.5331,0;-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;3.8552,3.8161,0;.9718,-5.5154,0;3.5673,-6.0287,0;-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;4.1785,-6.9648,0;4.683,-6.1014,0;4.8625,-6.7853,0;-2.9974,.5153,0;-3.0025,-.4847,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.9974,.5102,0;-2.0025,-.4898,0;

Duplicates CHEMBL109701

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109701.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109701.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109701.sdf

Formula	C₃₀H₃₃NO₅
MW	487.59
InChIKey	ARZZDHUKAVUMEZ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	69
Number_Heavy_Atoms	36
Number_Rings	4
Number_Bonds	72
Rotat_Bonds	11
Unbranched_Chain	3
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.97
logP	5.8176
PSA	65.07
MR	143.407
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.58003
PM7_Total_Energy_ev	-5791.63281
PM7_Electronic_Energy_ev	-53961.91102
PM7_Dipole_Debye	6.29098
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.367
PM7_LUMO_Energy_ev	-0.222
PM7_COSMO_Area_square_ang	522.04
PM7_COSMO_Volue_cubic_ang	610.27
PM7_Electron_Affinity_ev	0.222
PM7_Ionization_Energy_ev	8.367
PM7_Energy_Gap_ev	8.145
PM7_Global_Hardness_ev	4.0725
PM7_Global_Softness_ev	0.24554941682013506
PM7_Chemical_Potential_ev	-4.2945
PM7_Electronigativity_ev	4.2945
PM7_Back_Donation_Energy_ev	-1.018125
PM7_Electrophilicity_ev	2.2643008287292816
OPENEYE_Name	methyl 2-[4-[(2~{S},3~{R})-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenoxy]-2-methyl-propanoate
SMILES	c1ccc(cc1)CCCC2C(=O)N(C2c3ccc(cc3)OC(C(=O)OC)(C)C)c4ccc(cc4)OC
Canonical_SMILES	COC(=O)C(Oc1ccc(cc1)[C@@H]1[C@@H](CCCc2ccccc2)C(=O)N1c1ccc(cc1)OC)(C)C
InChI	1/C30H33NO5/c1-30(2,29(33)35-4)36-25-17-13-22(14-18-25)27-26(12-8-11-21-9-6-5-7-10-21)28(32)31(27)23-15-19-24(34-3)20-16-23/h5-7,9-10,13-20,26-27H,8,11-12H2,1-4H3
InChI_3D	1S/C30H33NO5/c1-30(2,29(33)35-4)36-25-17-13-22(14-18-25)27-26(12-8-11-21-9-6-5-7-10-21)28(32)31(27)23-15-19-24(34-3)20-16-23/h5-7,9-10,13-20,26-27H,8,11-12H2,1-4H3/t26-,27-/m1/s1
AuxInfo	1/0/N:23,24,25,26,1,2,3,29,6,7,27,28,4,5,8,9,10,11,12,13,15,14,16,17,18,22,21,19,20,30,31,32,33,34,36,35/E:(1,2)(6,7)(9,10)(13,14)(15,16)(17,18)(19,20)/rA:69cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;;;d4;s5;d8;s9;s4d5;d6s7;s8d9;s12d13;s10d11;;;s14;s19s21;;;;;s15;s22;s27s28;s20s23s24;s16s19s21;d19;d20;s17s25;s18s30;s20s26;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;s26;s27;s27;s28;s28;s29;s29;/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;4.4308,-6.5331,0;-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;3.8552,3.8161,0;.9718,-5.5154,0;3.5673,-6.0287,0;-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;4.1785,-6.9648,0;4.683,-6.1014,0;4.8625,-6.7853,0;-2.9974,.5153,0;-3.0025,-.4847,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.9974,.5102,0;-2.0025,-.4898,0;
Duplicates	CHEMBL109701
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109701.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109701.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109701.sdf