CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109506 (10211)

Formula C₂₈H₂₉NO₄

MW 443.54

InChIKey DIPMRSVBEMKBIX-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 9

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 0

XLogP3 0

XLogP 4.89

logP 5.1002

PSA 55.84

MR 132.889

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.99782

PM7_Total_Energy_ev -5196.212

PM7_Electronic_Energy_ev -45434.87243

PM7_Dipole_Debye 6.24173

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.389

PM7_LUMO_Energy_ev -0.991

PM7_COSMO_Area_square_ang 486.06

PM7_COSMO_Volue_cubic_ang 551.51

PM7_Electron_Affinity_ev 0.991

PM7_Ionization_Energy_ev 8.389

PM7_Energy_Gap_ev 7.398

PM7_Global_Hardness_ev 3.699

PM7_Global_Softness_ev 0.2703433360367667

PM7_Chemical_Potential_ev -4.69

PM7_Electronigativity_ev 4.69

PM7_Back_Donation_Energy_ev -0.92475

PM7_Electrophilicity_ev 2.973249526899162

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

SMILES c1ccc(cc1)CCCC2C(=O)N(C2C3=CCC(=CC(=O)OC)C=C3)c4ccc(cc4)OC

Canonical_SMILES COC(=O)/C=C1/CC=C(C=C1)[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/h3-5,7-8,11,13-19,25,27H,6,9-10,12H2,1-2H3

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/h3-5,7-8,11,13-19,25,27H,6,9-10,12H2,1-2H3/b21-19+/t25-,27-/m1/s1

AuxInfo 1/0/N:24,25,1,2,3,28,4,5,26,27,14,21,13,15,6,7,8,9,19,10,17,16,11,12,23,20,22,18,29,31,30,32,33/E:(4,5)(7,8)(15,16)(17,18)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;;s13d15;s14;;w17;s19;s15s17;s16;s18s22;;;s10;s23;s26s27;s11s18s22;d18;d20;s12s24;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s19;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-6.0103,.0307,0;-5.5084,.8956,0;-5.5173,-.8394,0;-4.5032,.8905,0;-4.5121,-.8445,0;1.459,2.6648,0;2.6796,1.4317,0;2.1734,3.372,0;3.394,2.1389,0;-3.9999,.0204,0;1.7157,1.6983,0;3.1445,3.1126,0;.1164,-2.2507,0;.1113,-3.2507,0;1.8604,-2.2595,0;.991,-1.7551,0;.9718,-3.7601,0;.0051,.9999,0;.9623,-4.7601,0;1.8235,-5.2683,0;1.8463,-3.2646,0;.9999,-.0051,0;;3.6013,4.7833,0;2.6753,-6.7765,0;-3,.0153,0;-1,.0051,0;-2,.0102,0;1.005,.9948,0;-.6984,1.7106,0;2.6943,-4.7766,0;3.8552,3.8161,0;1.814,-6.2683,0;-6.5103,.0332,0;-5.7568,1.3295,0;-5.7701,-1.2707,0;-4.2523,1.323,0;-4.2656,-1.2795,0;.9765,2.796,0;2.8058,.9479,0;2.045,3.8552,0;3.8759,2.0056,0;-.3149,-1.9978,0;-.3237,-3.4972,0;2.2954,-2.013,0;.5269,-5.006,0;2.3398,-3.1837,0;2.0126,-3.7361,0;1.4999,-.0077,0;-.0026,-.5,0;3.1177,4.6564,0;4.0849,4.9103,0;3.4744,5.2669,0;2.4212,-7.2071,0;2.9294,-6.3458,0;3.1059,-7.0306,0;-2.9974,.5153,0;-3.0025,-.4847,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.9974,.5102,0;-2.0025,-.4898,0;

Duplicates CHEMBL109506

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109506.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109506.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109506.sdf

Formula	C₂₈H₂₉NO₄
MW	443.54
InChIKey	DIPMRSVBEMKBIX-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	9
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	0
XLogP3	0
XLogP	4.89
logP	5.1002
PSA	55.84
MR	132.889
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.99782
PM7_Total_Energy_ev	-5196.212
PM7_Electronic_Energy_ev	-45434.87243
PM7_Dipole_Debye	6.24173
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.389
PM7_LUMO_Energy_ev	-0.991
PM7_COSMO_Area_square_ang	486.06
PM7_COSMO_Volue_cubic_ang	551.51
PM7_Electron_Affinity_ev	0.991
PM7_Ionization_Energy_ev	8.389
PM7_Energy_Gap_ev	7.398
PM7_Global_Hardness_ev	3.699
PM7_Global_Softness_ev	0.2703433360367667
PM7_Chemical_Potential_ev	-4.69
PM7_Electronigativity_ev	4.69
PM7_Back_Donation_Energy_ev	-0.92475
PM7_Electrophilicity_ev	2.973249526899162
OPENEYE_Name	methyl (2~{Z})-2-[4-[(2~{S},3~{R})-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]cyclohexa-2,4-dien-1-ylidene]acetate
SMILES	c1ccc(cc1)CCCC2C(=O)N(C2C3=CCC(=CC(=O)OC)C=C3)c4ccc(cc4)OC
Canonical_SMILES	COC(=O)/C=C1/CC=C(C=C1)[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/h3-5,7-8,11,13-19,25,27H,6,9-10,12H2,1-2H3
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/h3-5,7-8,11,13-19,25,27H,6,9-10,12H2,1-2H3/b21-19+/t25-,27-/m1/s1
AuxInfo	1/0/N:24,25,1,2,3,28,4,5,26,27,14,21,13,15,6,7,8,9,19,10,17,16,11,12,23,20,22,18,29,31,30,32,33/E:(4,5)(7,8)(15,16)(17,18)/rA:62cCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;d6;s7;d4s5;s6d7;s8d9;;d13;;s13d15;s14;;w17;s19;s15s17;s16;s18s22;;;s10;s23;s26s27;s11s18s22;d18;d20;s12s24;s20s25;s1;s2;s3;s4;s5;s6;s7;s8;s9;s13;s14;s15;s19;s21;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s27;s27;s28;s28;/rC:-6.0103,.0307,0;-5.5084,.8956,0;-5.5173,-.8394,0;-4.5032,.8905,0;-4.5121,-.8445,0;1.459,2.6648,0;2.6796,1.4317,0;2.1734,3.372,0;3.394,2.1389,0;-3.9999,.0204,0;1.7157,1.6983,0;3.1445,3.1126,0;.1164,-2.2507,0;.1113,-3.2507,0;1.8604,-2.2595,0;.991,-1.7551,0;.9718,-3.7601,0;.0051,.9999,0;.9623,-4.7601,0;1.8235,-5.2683,0;1.8463,-3.2646,0;.9999,-.0051,0;;3.6013,4.7833,0;2.6753,-6.7765,0;-3,.0153,0;-1,.0051,0;-2,.0102,0;1.005,.9948,0;-.6984,1.7106,0;2.6943,-4.7766,0;3.8552,3.8161,0;1.814,-6.2683,0;-6.5103,.0332,0;-5.7568,1.3295,0;-5.7701,-1.2707,0;-4.2523,1.323,0;-4.2656,-1.2795,0;.9765,2.796,0;2.8058,.9479,0;2.045,3.8552,0;3.8759,2.0056,0;-.3149,-1.9978,0;-.3237,-3.4972,0;2.2954,-2.013,0;.5269,-5.006,0;2.3398,-3.1837,0;2.0126,-3.7361,0;1.4999,-.0077,0;-.0026,-.5,0;3.1177,4.6564,0;4.0849,4.9103,0;3.4744,5.2669,0;2.4212,-7.2071,0;2.9294,-6.3458,0;3.1059,-7.0306,0;-2.9974,.5153,0;-3.0025,-.4847,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.9974,.5102,0;-2.0025,-.4898,0;
Duplicates	CHEMBL109506
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109506.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109506.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109506.sdf