CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189806 (2531930)

Formula C₂₉H₂₉N₃O₄

MW 483.57

InChIKey UCTKXNQZFUSLQQ-SREBMQDQNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 65

Number_Heavy_Atoms 36

Number_Rings 5

Number_Bonds 69

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP 3.38

logP 3.4343

PSA 89.95

MR 142.241

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.03119

PM7_Total_Energy_ev -5690.46911

PM7_Electronic_Energy_ev -50762.74489

PM7_Dipole_Debye 5.5385

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.413

PM7_LUMO_Energy_ev -0.571

PM7_COSMO_Area_square_ang 500.83

PM7_COSMO_Volue_cubic_ang 586.3

PM7_Electron_Affinity_ev 0.571

PM7_Ionization_Energy_ev 9.413

PM7_Energy_Gap_ev 8.842

PM7_Global_Hardness_ev 4.421

PM7_Global_Softness_ev 0.2261931689662972

PM7_Chemical_Potential_ev -4.992

PM7_Electronigativity_ev 4.992

PM7_Back_Donation_Energy_ev -1.10525

PM7_Electrophilicity_ev 2.8183741235014703

OPENEYE_Name 4-[2-oxo-2-[4-(2-oxo-3,3-diphenyl-azetidin-1-yl)-1-piperidyl]ethyl]benzenecarbohydroxamic acid

SMILES c1ccc(cc1)C2(C(=O)N(C2)C3CCN(CC3)C(=O)Cc4ccc(cc4)C(=O)NO)c5ccccc5

Canonical_SMILES ONC(=O)c1ccc(cc1)CC(=O)N1CCC(CC1)N1CC(C1=O)(c1ccccc1)c1ccccc1

InChI 1/C29H29N3O4/c33-26(19-21-11-13-22(14-12-21)27(34)30-36)31-17-15-25(16-18-31)32-20-29(28(32)35,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,25,36H,15-20H2,(H,30,34)/f/h30H

InChI_3D 1S/C29H29N3O4/c33-26(19-21-11-13-22(14-12-21)27(34)30-36)31-17-15-25(16-18-31)32-20-29(28(32)35,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,25,36H,15-20H2,(H,30,34)

AuxInfo 1/1/N:1,2,3,4,5,6,9,10,11,12,13,14,7,8,22,23,24,25,29,26,18,15,16,17,27,21,20,19,28,32,31,30,35,34,33,36/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(23,24)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;s15;;;;s22;s23;;s22s23;s16s17s19s26;s18s21;s19s26s27;s21s24s25;s20;d19;d20;d21;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s29;s32;s36;/rC:1.7001,-6.1716,0;5.7773,-2.7572,0;2.6081,-5.7525,0;.8798,-5.5996,0;5.3581,-1.8492,0;5.2053,-3.5775,0;3.476,4.0156,0;2.6085,5.5181,0;2.6967,-4.7512,0;.9684,-4.5983,0;4.3569,-1.7606,0;4.204,-3.4889,0;2.6055,3.513,0;1.738,5.0155,0;3.4731,5.0156,0;1.8773,-4.169,0;3.7747,-2.58,0;1.7321,4.0104,0;2.1196,-1.4298,0;4.3391,5.5156,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.0355,-2.3377,0;;2.0315,-2.4258,0;.866,3.5104,0;1.1236,-1.3417,0;0,2.0104,0;4.3391,6.5156,0;2.8863,-.7877,0;5.2052,5.0156,0;-.866,3.5104,0;5.2052,7.0156,0;1.6561,-6.6696,0;6.2753,-2.8012,0;3.017,-6.0402,0;.4268,-5.8111,0;5.6459,-1.4403,0;5.4168,-4.0305,0;3.9094,3.7662,0;2.6092,6.0181,0;3.1506,-4.5416,0;.5583,-4.3123,0;4.1473,-1.3066,0;3.918,-3.899,0;2.607,3.013,0;1.3057,5.2668,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5374,-2.2936,0;.9914,-2.8357,0;-.321,-.3833,0;1.116,3.0774,0;.616,3.9434,0;3.9061,6.7656,0;5.2052,7.5156,0;

Duplicates CHEMBL5189806

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189806.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189806.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189806.sdf

Formula	C₂₉H₂₉N₃O₄
MW	483.57
InChIKey	UCTKXNQZFUSLQQ-SREBMQDQNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	65
Number_Heavy_Atoms	36
Number_Rings	5
Number_Bonds	69
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	3.38
logP	3.4343
PSA	89.95
MR	142.241
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.03119
PM7_Total_Energy_ev	-5690.46911
PM7_Electronic_Energy_ev	-50762.74489
PM7_Dipole_Debye	5.5385
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.413
PM7_LUMO_Energy_ev	-0.571
PM7_COSMO_Area_square_ang	500.83
PM7_COSMO_Volue_cubic_ang	586.3
PM7_Electron_Affinity_ev	0.571
PM7_Ionization_Energy_ev	9.413
PM7_Energy_Gap_ev	8.842
PM7_Global_Hardness_ev	4.421
PM7_Global_Softness_ev	0.2261931689662972
PM7_Chemical_Potential_ev	-4.992
PM7_Electronigativity_ev	4.992
PM7_Back_Donation_Energy_ev	-1.10525
PM7_Electrophilicity_ev	2.8183741235014703
OPENEYE_Name	4-[2-oxo-2-[4-(2-oxo-3,3-diphenyl-azetidin-1-yl)-1-piperidyl]ethyl]benzenecarbohydroxamic acid
SMILES	c1ccc(cc1)C2(C(=O)N(C2)C3CCN(CC3)C(=O)Cc4ccc(cc4)C(=O)NO)c5ccccc5
Canonical_SMILES	ONC(=O)c1ccc(cc1)CC(=O)N1CCC(CC1)N1CC(C1=O)(c1ccccc1)c1ccccc1
InChI	1/C29H29N3O4/c33-26(19-21-11-13-22(14-12-21)27(34)30-36)31-17-15-25(16-18-31)32-20-29(28(32)35,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,25,36H,15-20H2,(H,30,34)/f/h30H
InChI_3D	1S/C29H29N3O4/c33-26(19-21-11-13-22(14-12-21)27(34)30-36)31-17-15-25(16-18-31)32-20-29(28(32)35,23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-14,25,36H,15-20H2,(H,30,34)
AuxInfo	1/1/N:1,2,3,4,5,6,9,10,11,12,13,14,7,8,22,23,24,25,29,26,18,15,16,17,27,21,20,19,28,32,31,30,35,34,33,36/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(23,24)/F:m/E:m/rA:65nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNNOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;;;s3;d4;s5;d6;d7;s8;s7d8;d9s10;d11s12;s13d14;;s15;;;;s22;s23;;s22s23;s16s17s19s26;s18s21;s19s26s27;s21s24s25;s20;d19;d20;d21;s32;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s29;s29;s32;s36;/rC:1.7001,-6.1716,0;5.7773,-2.7572,0;2.6081,-5.7525,0;.8798,-5.5996,0;5.3581,-1.8492,0;5.2053,-3.5775,0;3.476,4.0156,0;2.6085,5.5181,0;2.6967,-4.7512,0;.9684,-4.5983,0;4.3569,-1.7606,0;4.204,-3.4889,0;2.6055,3.513,0;1.738,5.0155,0;3.4731,5.0156,0;1.8773,-4.169,0;3.7747,-2.58,0;1.7321,4.0104,0;2.1196,-1.4298,0;4.3391,5.5156,0;0,3.0104,0;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;1.0355,-2.3377,0;;2.0315,-2.4258,0;.866,3.5104,0;1.1236,-1.3417,0;0,2.0104,0;4.3391,6.5156,0;2.8863,-.7877,0;5.2052,5.0156,0;-.866,3.5104,0;5.2052,7.0156,0;1.6561,-6.6696,0;6.2753,-2.8012,0;3.017,-6.0402,0;.4268,-5.8111,0;5.6459,-1.4403,0;5.4168,-4.0305,0;3.9094,3.7662,0;2.6092,6.0181,0;3.1506,-4.5416,0;.5583,-4.3123,0;4.1473,-1.3066,0;3.918,-3.899,0;2.607,3.013,0;1.3057,5.2668,0;-1.0376,.0273,0;-1.36,.5838,0;1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;-1.0404,1.9719,0;1.0404,1.9719,0;1.3597,1.4149,0;.5374,-2.2936,0;.9914,-2.8357,0;-.321,-.3833,0;1.116,3.0774,0;.616,3.9434,0;3.9061,6.7656,0;5.2052,7.5156,0;
Duplicates	CHEMBL5189806
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189806.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189806.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189750-0005189999/CHEMBL5189806.sdf