CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194879 (2537529)

Formula C₁₉H₂₂N₂O₄

MW 342.39

InChIKey WBOXABIANSZXPU-YVLNATIJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 47

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 48

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2

logP 3.5794

PSA 101.65

MR 96.1556

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -128.61592

PM7_Total_Energy_ev -4184.52159

PM7_Electronic_Energy_ev -31360.64611

PM7_Dipole_Debye 3.45642

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.752

PM7_LUMO_Energy_ev -0.498

PM7_COSMO_Area_square_ang 370.07

PM7_COSMO_Volue_cubic_ang 417.51

PM7_Electron_Affinity_ev 0.498

PM7_Ionization_Energy_ev 8.752

PM7_Energy_Gap_ev 8.254

PM7_Global_Hardness_ev 4.127

PM7_Global_Softness_ev 0.242306760358614

PM7_Chemical_Potential_ev -4.625

PM7_Electronigativity_ev 4.625

PM7_Back_Donation_Energy_ev -1.03175

PM7_Electrophilicity_ev 2.591546522897989

OPENEYE_Name 4-~{tert}-butyl-3-[2-(4-hydroxyanilino)-2-oxo-ethoxy]benzamide

SMILES c1cc(c(cc1C(=O)N)OCC(=O)Nc2ccc(cc2)O)C(C)(C)C

Canonical_SMILES O=C(Nc1ccc(cc1)O)COc1cc(ccc1C(C)(C)C)C(=O)N

InChI 1/C19H22N2O4/c1-19(2,3)15-9-4-12(18(20)24)10-16(15)25-11-17(23)21-13-5-7-14(22)8-6-13/h4-10,22H,11H2,1-3H3,(H2,20,24)(H,21,23)/f/h21H,20H2

InChI_3D 1S/C19H22N2O4/c1-19(2,3)15-9-4-12(18(20)24)10-16(15)25-11-17(23)21-13-5-7-14(22)8-6-13/h4-10,22H,11H2,1-3H3,(H2,20,24)(H,21,23)

AuxInfo 1/1/N:15,16,17,1,3,4,5,6,2,7,18,8,10,11,9,12,14,13,19,20,21,24,23,22,25/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s3d4;s5d6;s7d9;s8;;;;;s14;s9s15s16s17;s13;s10s14;d13;d14;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s20;s21;s24;/rC:;-.8675,.4975,0;4.3287,4.2579,0;3.4612,5.7604,0;5.1992,4.7605,0;4.3317,6.263,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.4641,4.7604,0;5.2052,5.7656,0;0,2.0104,0;1.7328,-.0038,0;1.7321,4.7604,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;.866,4.2604,0;-1.735,2.0001,0;2.5995,.495,0;2.5981,4.2604,0;1.7313,-1.0038,0;1.7321,5.7604,0;6.0712,6.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;4.328,3.7579,0;3.0278,6.0098,0;5.6315,4.5092,0;4.3303,6.763,0;1.3012,1.7514,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;.616,4.6934,0;1.116,3.8274,0;2.6003,.995,0;3.0322,.2444,0;2.5981,3.7604,0;6.5042,6.0156,0;

Duplicates CHEMBL5194879

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194879.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194879.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194879.sdf

Formula	C₁₉H₂₂N₂O₄
MW	342.39
InChIKey	WBOXABIANSZXPU-YVLNATIJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	47
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	48
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2
logP	3.5794
PSA	101.65
MR	96.1556
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-128.61592
PM7_Total_Energy_ev	-4184.52159
PM7_Electronic_Energy_ev	-31360.64611
PM7_Dipole_Debye	3.45642
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.752
PM7_LUMO_Energy_ev	-0.498
PM7_COSMO_Area_square_ang	370.07
PM7_COSMO_Volue_cubic_ang	417.51
PM7_Electron_Affinity_ev	0.498
PM7_Ionization_Energy_ev	8.752
PM7_Energy_Gap_ev	8.254
PM7_Global_Hardness_ev	4.127
PM7_Global_Softness_ev	0.242306760358614
PM7_Chemical_Potential_ev	-4.625
PM7_Electronigativity_ev	4.625
PM7_Back_Donation_Energy_ev	-1.03175
PM7_Electrophilicity_ev	2.591546522897989
OPENEYE_Name	4-~{tert}-butyl-3-[2-(4-hydroxyanilino)-2-oxo-ethoxy]benzamide
SMILES	c1cc(c(cc1C(=O)N)OCC(=O)Nc2ccc(cc2)O)C(C)(C)C
Canonical_SMILES	O=C(Nc1ccc(cc1)O)COc1cc(ccc1C(C)(C)C)C(=O)N
InChI	1/C19H22N2O4/c1-19(2,3)15-9-4-12(18(20)24)10-16(15)25-11-17(23)21-13-5-7-14(22)8-6-13/h4-10,22H,11H2,1-3H3,(H2,20,24)(H,21,23)/f/h21H,20H2
InChI_3D	1S/C19H22N2O4/c1-19(2,3)15-9-4-12(18(20)24)10-16(15)25-11-17(23)21-13-5-7-14(22)8-6-13/h4-10,22H,11H2,1-3H3,(H2,20,24)(H,21,23)
AuxInfo	1/1/N:15,16,17,1,3,4,5,6,2,7,18,8,10,11,9,12,14,13,19,20,21,24,23,22,25/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:47nCCCCCCCCCCCCCCCCCCCNNOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s3d4;s5d6;s7d9;s8;;;;;s14;s9s15s16s17;s13;s10s14;d13;d14;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s20;s21;s24;/rC:;-.8675,.4975,0;4.3287,4.2579,0;3.4612,5.7604,0;5.1992,4.7605,0;4.3317,6.263,0;.8675,1.5027,0;.8675,.4975,0;-.8675,1.5027,0;3.4641,4.7604,0;5.2052,5.7656,0;0,2.0104,0;1.7328,-.0038,0;1.7321,4.7604,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;.866,4.2604,0;-1.735,2.0001,0;2.5995,.495,0;2.5981,4.2604,0;1.7313,-1.0038,0;1.7321,5.7604,0;6.0712,6.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;4.328,3.7579,0;3.0278,6.0098,0;5.6315,4.5092,0;4.3303,6.763,0;1.3012,1.7514,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;.616,4.6934,0;1.116,3.8274,0;2.6003,.995,0;3.0322,.2444,0;2.5981,3.7604,0;6.5042,6.0156,0;
Duplicates	CHEMBL5194879
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194879.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194879.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194879.sdf