CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110745 (11630)

Formula C₂₉H₃₁NO₄

MW 457.57

InChIKey YDBAAXKMLWWEOT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 68

Rotat_Bonds 11

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 5.31

logP 5.5928

PSA 55.84

MR 137.036

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -87.38738

PM7_Total_Energy_ev -5346.92843

PM7_Electronic_Energy_ev -47239.26411

PM7_Dipole_Debye 5.14241

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.369

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 508.57

PM7_COSMO_Volue_cubic_ang 579.7

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 8.369

PM7_Energy_Gap_ev 8.148

PM7_Global_Hardness_ev 4.074

PM7_Global_Softness_ev 0.24545900834560627

PM7_Chemical_Potential_ev -4.295

PM7_Electronigativity_ev 4.295

PM7_Back_Donation_Energy_ev -1.0185

PM7_Electrophilicity_ev 2.263994231713304

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

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

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

InChI 1/C29H31NO4/c1-33-25-18-16-24(17-19-25)30-28(23-14-11-22(12-15-23)13-20-27(31)34-2)26(29(30)32)10-6-9-21-7-4-3-5-8-21/h3-5,7-8,11-12,14-19,26,28H,6,9-10,13,20H2,1-2H3

InChI_3D 1S/C29H31NO4/c1-33-25-18-16-24(17-19-25)30-28(23-14-11-22(12-15-23)13-20-27(31)34-2)26(29(30)32)10-6-9-21-7-4-3-5-8-21/h3-5,7-8,11-12,14-19,26,28H,6,9-10,13,20H2,1-2H3/t26-,28-/m1/s1

AuxInfo 1/0/N:23,24,1,2,3,29,6,7,26,28,8,9,25,4,5,10,11,12,13,27,15,16,14,17,18,22,20,21,19,30,32,31,33,34/E:(4,5)(7,8)(11,12)(14,15)(16,17)(18,19)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;d6s7;s8d9;s10d11;s12d13;;;s14;s19s21;;;s16;s15;s20s25;s22;s26s28;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;s29;s29;/rC:-6.0103,.0307,0;-5.5084,.8956,0;-5.5173,-.8394,0;1.8598,-1.507,0;.1248,-1.4982,0;-4.5032,.8905,0;-4.5121,-.8445,0;1.8546,-2.5122,0;.1196,-2.5033,0;1.459,2.6648,0;2.6796,1.4317,0;2.1734,3.372,0;3.394,2.1389,0;.9948,-1.0051,0;-3.9999,.0204,0;.9845,-3.0155,0;1.7157,1.6983,0;3.1445,3.1126,0;.0051,.9999,0;.9692,-6.0154,0;.9999,-.0051,0;;3.6013,4.7833,0;1.8276,-7.5198,0;.9794,-4.0154,0;-3,.0153,0;.9743,-5.0154,0;-1,.0051,0;-2,.0102,0;1.005,.9948,0;-.6984,1.7106,0;.1007,-6.511,0;3.8552,3.8161,0;1.8327,-6.5198,0;-6.5103,.0332,0;-5.7568,1.3295,0;-5.7701,-1.2707,0;2.2937,-1.2586,0;-.3066,-1.2453,0;-4.2523,1.323,0;-4.2656,-1.2795,0;2.2871,-2.7631,0;-.3154,-2.7498,0;.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;2.3276,-7.5224,0;1.3276,-7.5173,0;1.8251,-8.0198,0;1.4794,-4.018,0;.4795,-4.0129,0;-2.9974,.5153,0;-3.0025,-.4847,0;.4744,-5.0129,0;1.4743,-5.018,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.9974,.5102,0;-2.0025,-.4898,0;

Duplicates CHEMBL110745

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110745.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110745.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110745.sdf

Formula	C₂₉H₃₁NO₄
MW	457.57
InChIKey	YDBAAXKMLWWEOT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	68
Rotat_Bonds	11
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	5.31
logP	5.5928
PSA	55.84
MR	137.036
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-87.38738
PM7_Total_Energy_ev	-5346.92843
PM7_Electronic_Energy_ev	-47239.26411
PM7_Dipole_Debye	5.14241
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.369
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	508.57
PM7_COSMO_Volue_cubic_ang	579.7
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	8.369
PM7_Energy_Gap_ev	8.148
PM7_Global_Hardness_ev	4.074
PM7_Global_Softness_ev	0.24545900834560627
PM7_Chemical_Potential_ev	-4.295
PM7_Electronigativity_ev	4.295
PM7_Back_Donation_Energy_ev	-1.0185
PM7_Electrophilicity_ev	2.263994231713304
OPENEYE_Name	methyl 3-[4-[(2~{S},3~{R})-1-(4-methoxyphenyl)-4-oxo-3-(3-phenylpropyl)azetidin-2-yl]phenyl]propanoate
SMILES	c1ccc(cc1)CCCC2C(=O)N(C2c3ccc(cc3)CCC(=O)OC)c4ccc(cc4)OC
Canonical_SMILES	COC(=O)CCc1ccc(cc1)[C@@H]1[C@@H](CCCc2ccccc2)C(=O)N1c1ccc(cc1)OC
InChI	1/C29H31NO4/c1-33-25-18-16-24(17-19-25)30-28(23-14-11-22(12-15-23)13-20-27(31)34-2)26(29(30)32)10-6-9-21-7-4-3-5-8-21/h3-5,7-8,11-12,14-19,26,28H,6,9-10,13,20H2,1-2H3
InChI_3D	1S/C29H31NO4/c1-33-25-18-16-24(17-19-25)30-28(23-14-11-22(12-15-23)13-20-27(31)34-2)26(29(30)32)10-6-9-21-7-4-3-5-8-21/h3-5,7-8,11-12,14-19,26,28H,6,9-10,13,20H2,1-2H3/t26-,28-/m1/s1
AuxInfo	1/0/N:23,24,1,2,3,29,6,7,26,28,8,9,25,4,5,10,11,12,13,27,15,16,14,17,18,22,20,21,19,30,32,31,33,34/E:(4,5)(7,8)(11,12)(14,15)(16,17)(18,19)/rA:65cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;;;d10;s11;s4d5;d6s7;s8d9;s10d11;s12d13;;;s14;s19s21;;;s16;s15;s20s25;s22;s26s28;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;s29;s29;/rC:-6.0103,.0307,0;-5.5084,.8956,0;-5.5173,-.8394,0;1.8598,-1.507,0;.1248,-1.4982,0;-4.5032,.8905,0;-4.5121,-.8445,0;1.8546,-2.5122,0;.1196,-2.5033,0;1.459,2.6648,0;2.6796,1.4317,0;2.1734,3.372,0;3.394,2.1389,0;.9948,-1.0051,0;-3.9999,.0204,0;.9845,-3.0155,0;1.7157,1.6983,0;3.1445,3.1126,0;.0051,.9999,0;.9692,-6.0154,0;.9999,-.0051,0;;3.6013,4.7833,0;1.8276,-7.5198,0;.9794,-4.0154,0;-3,.0153,0;.9743,-5.0154,0;-1,.0051,0;-2,.0102,0;1.005,.9948,0;-.6984,1.7106,0;.1007,-6.511,0;3.8552,3.8161,0;1.8327,-6.5198,0;-6.5103,.0332,0;-5.7568,1.3295,0;-5.7701,-1.2707,0;2.2937,-1.2586,0;-.3066,-1.2453,0;-4.2523,1.323,0;-4.2656,-1.2795,0;2.2871,-2.7631,0;-.3154,-2.7498,0;.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;2.3276,-7.5224,0;1.3276,-7.5173,0;1.8251,-8.0198,0;1.4794,-4.018,0;.4795,-4.0129,0;-2.9974,.5153,0;-3.0025,-.4847,0;.4744,-5.0129,0;1.4743,-5.018,0;-1.0025,-.4949,0;-.9974,.5051,0;-1.9974,.5102,0;-2.0025,-.4898,0;
Duplicates	CHEMBL110745
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110745.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110745.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110745.sdf