CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106052 (6347)

Formula C₂₉H₂₄N₂O₃

MW 448.52

InChIKey UORYEOUFLACLBH-PUXXYCQMNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 58

Number_Heavy_Atoms 34

Number_Rings 4

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 1

XLogP3 0

XLogP 5.95

logP 5.8055

PSA 75.27

MR 134.296

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -29.56626

PM7_Total_Energy_ev -5144.09976

PM7_Electronic_Energy_ev -45044.67095

PM7_Dipole_Debye 3.47904

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.526

PM7_LUMO_Energy_ev -0.942

PM7_COSMO_Area_square_ang 474.93

PM7_COSMO_Volue_cubic_ang 548.03

PM7_Electron_Affinity_ev 0.942

PM7_Ionization_Energy_ev 8.526

PM7_Energy_Gap_ev 7.584

PM7_Global_Hardness_ev 3.792

PM7_Global_Softness_ev 0.26371308016877637

PM7_Chemical_Potential_ev -4.734

PM7_Electronigativity_ev 4.734

PM7_Back_Donation_Energy_ev -0.948

PM7_Electrophilicity_ev 2.955004746835443

OPENEYE_Name ~{N}-[3-benzoyl-4-[[2-(p-tolyl)acetyl]amino]phenyl]benzamide

SMILES c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3ccc(cc3)C)NC(=O)c4ccccc4

Canonical_SMILES O=C(Nc1ccc(cc1C(=O)c1ccccc1)NC(=O)c1ccccc1)Cc1ccc(cc1)C

InChI 1/C29H24N2O3/c1-20-12-14-21(15-13-20)18-27(32)31-26-17-16-24(30-29(34)23-10-6-3-7-11-23)19-25(26)28(33)22-8-4-2-5-9-22/h2-17,19H,18H2,1H3,(H,30,34)(H,31,32)/f/h30-31H

InChI_3D 1S/C29H24N2O3/c1-20-12-14-21(15-13-20)18-27(32)31-26-17-16-24(30-29(34)23-10-6-3-7-11-23)19-25(26)28(33)22-8-4-2-5-9-22/h2-17,19H,18H2,1H3,(H,30,34)(H,31,32)

AuxInfo 1/1/N:28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,29,17,21,22,18,19,23,20,24,27,25,26,30,31,34,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;d15;;d7s8;d9s10;s17;s11d12;s13d14;s15d17;s16d20;s18s20;s19;;s21;s22s27;s23s26;s24s27;d25;d26;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s28;s29;s29;s30;s31;/rC:;-6.7149,.8648,0;-.8675,.4975,0;.8675,.4975,0;-6.7207,1.8648,0;-5.8488,.3648,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8517,2.37,0;-4.9798,.87,0;-4.1322,8.138,0;-3.2691,9.6431,0;-3.2602,7.638,0;-2.3971,9.1431,0;-3.2565,4.8802,0;-2.3875,5.3854,0;-2.3846,3.3802,0;0,2.0104,0;-4.9768,1.8751,0;-1.5155,3.8854,0;-4.1322,9.138,0;-2.3882,8.138,0;-3.2507,3.8802,0;-1.5126,4.8905,0;0,3.0104,0;-4.1123,2.3777,0;-.0026,6.77,0;-4.9997,9.6355,0;-.8701,7.2674,0;-4.1152,3.3777,0;.0004,5.77,0;.866,3.5104,0;-3.2448,1.8802,0;.862,7.2726,0;0,-.5,0;-7.1472,.6135,0;-1.3001,.2469,0;1.3001,.2469,0;-7.1549,2.1129,0;-5.8481,-.1352,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.8547,2.8699,0;-4.5468,.62,0;-4.5648,7.8873,0;-3.2713,10.1431,0;-3.2602,7.138,0;-1.9656,9.3956,0;-3.6906,5.1283,0;-2.3904,5.8854,0;-2.3838,2.8802,0;-4.751,10.0692,0;-5.2484,9.2017,0;-5.4335,9.8842,0;-1.1188,6.8337,0;-.6214,7.7012,0;-4.549,3.6264,0;.4341,5.5213,0;

Duplicates CHEMBL106052

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106052.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106052.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106052.sdf

Formula	C₂₉H₂₄N₂O₃
MW	448.52
InChIKey	UORYEOUFLACLBH-PUXXYCQMNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	58
Number_Heavy_Atoms	34
Number_Rings	4
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	1
XLogP3	0
XLogP	5.95
logP	5.8055
PSA	75.27
MR	134.296
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-29.56626
PM7_Total_Energy_ev	-5144.09976
PM7_Electronic_Energy_ev	-45044.67095
PM7_Dipole_Debye	3.47904
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.526
PM7_LUMO_Energy_ev	-0.942
PM7_COSMO_Area_square_ang	474.93
PM7_COSMO_Volue_cubic_ang	548.03
PM7_Electron_Affinity_ev	0.942
PM7_Ionization_Energy_ev	8.526
PM7_Energy_Gap_ev	7.584
PM7_Global_Hardness_ev	3.792
PM7_Global_Softness_ev	0.26371308016877637
PM7_Chemical_Potential_ev	-4.734
PM7_Electronigativity_ev	4.734
PM7_Back_Donation_Energy_ev	-0.948
PM7_Electrophilicity_ev	2.955004746835443
OPENEYE_Name	~{N}-[3-benzoyl-4-[[2-(p-tolyl)acetyl]amino]phenyl]benzamide
SMILES	c1ccc(cc1)C(=O)c2cc(ccc2NC(=O)Cc3ccc(cc3)C)NC(=O)c4ccccc4
Canonical_SMILES	O=C(Nc1ccc(cc1C(=O)c1ccccc1)NC(=O)c1ccccc1)Cc1ccc(cc1)C
InChI	1/C29H24N2O3/c1-20-12-14-21(15-13-20)18-27(32)31-26-17-16-24(30-29(34)23-10-6-3-7-11-23)19-25(26)28(33)22-8-4-2-5-9-22/h2-17,19H,18H2,1H3,(H,30,34)(H,31,32)/f/h30-31H
InChI_3D	1S/C29H24N2O3/c1-20-12-14-21(15-13-20)18-27(32)31-26-17-16-24(30-29(34)23-10-6-3-7-11-23)19-25(26)28(33)22-8-4-2-5-9-22/h2-17,19H,18H2,1H3,(H,30,34)(H,31,32)
AuxInfo	1/1/N:28,1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,29,17,21,22,18,19,23,20,24,27,25,26,30,31,34,32,33/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/F:m/E:m/rA:58nCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s1;d2;s2;s3;d4;s5;d6;;;d11;s12;;d15;;d7s8;d9s10;s17;s11d12;s13d14;s15d17;s16d20;s18s20;s19;;s21;s22s27;s23s26;s24s27;d25;d26;d27;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s28;s28;s28;s29;s29;s30;s31;/rC:;-6.7149,.8648,0;-.8675,.4975,0;.8675,.4975,0;-6.7207,1.8648,0;-5.8488,.3648,0;-.8675,1.5027,0;.8675,1.5027,0;-5.8517,2.37,0;-4.9798,.87,0;-4.1322,8.138,0;-3.2691,9.6431,0;-3.2602,7.638,0;-2.3971,9.1431,0;-3.2565,4.8802,0;-2.3875,5.3854,0;-2.3846,3.3802,0;0,2.0104,0;-4.9768,1.8751,0;-1.5155,3.8854,0;-4.1322,9.138,0;-2.3882,8.138,0;-3.2507,3.8802,0;-1.5126,4.8905,0;0,3.0104,0;-4.1123,2.3777,0;-.0026,6.77,0;-4.9997,9.6355,0;-.8701,7.2674,0;-4.1152,3.3777,0;.0004,5.77,0;.866,3.5104,0;-3.2448,1.8802,0;.862,7.2726,0;0,-.5,0;-7.1472,.6135,0;-1.3001,.2469,0;1.3001,.2469,0;-7.1549,2.1129,0;-5.8481,-.1352,0;-1.3012,1.7514,0;1.3012,1.7514,0;-5.8547,2.8699,0;-4.5468,.62,0;-4.5648,7.8873,0;-3.2713,10.1431,0;-3.2602,7.138,0;-1.9656,9.3956,0;-3.6906,5.1283,0;-2.3904,5.8854,0;-2.3838,2.8802,0;-4.751,10.0692,0;-5.2484,9.2017,0;-5.4335,9.8842,0;-1.1188,6.8337,0;-.6214,7.7012,0;-4.549,3.6264,0;.4341,5.5213,0;
Duplicates	CHEMBL106052
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106052.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106052.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106000-0000106249/CHEMBL106052.sdf