CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5194861 (2537510)

Formula C₁₉H₂₁NO₅

MW 343.38

InChIKey DRPGICXCUNDYEO-ARKZRILENA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 2.26

logP 3.4784

PSA 95.86

MR 95.02

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -171.96037

PM7_Total_Energy_ev -4280.01711

PM7_Electronic_Energy_ev -31470.94068

PM7_Dipole_Debye 3.62586

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.844

PM7_LUMO_Energy_ev -0.759

PM7_COSMO_Area_square_ang 365.64

PM7_COSMO_Volue_cubic_ang 413.05

PM7_Electron_Affinity_ev 0.759

PM7_Ionization_Energy_ev 8.844

PM7_Energy_Gap_ev 8.085

PM7_Global_Hardness_ev 4.0425

PM7_Global_Softness_ev 0.24737167594310452

PM7_Chemical_Potential_ev -4.8015

PM7_Electronigativity_ev 4.8015

PM7_Back_Donation_Energy_ev -1.010625

PM7_Electrophilicity_ev 2.8515030612244896

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

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

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

InChI 1/C19H21NO5/c1-19(2,3)15-9-4-12(18(23)24)10-16(15)25-11-17(22)20-13-5-7-14(21)8-6-13/h4-10,21H,11H2,1-3H3,(H,20,22)(H,23,24)/f/h20,23H

InChI_3D 1S/C19H21NO5/c1-19(2,3)15-9-4-12(18(23)24)10-16(15)25-11-17(22)20-13-5-7-14(21)8-6-13/h4-10,21H,11H2,1-3H3,(H,20,22)(H,23,24)

AuxInfo 1/1/N:15,16,17,1,3,4,5,6,2,7,18,8,10,11,9,12,14,13,19,20,23,22,21,24,25/E:(1,2,3)(5,6)(7,8)(23,24)/F:15,16,17,1,3,4,5,6,2,7,18,8,10,11,9,12,14,13,19,20,23,22,24,21,25/E:(1,2,3)(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s3d4;s5d6;s7d9;s8;;;;;s14;s9s15s16s17;s10s14;d13;d14;s11;s13;s12s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s23;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;2.5981,4.2604,0;1.7313,-1.0038,0;1.7321,5.7604,0;6.0712,6.2656,0;2.5995,.495,0;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;2.5981,3.7604,0;6.5042,6.0156,0;3.0322,.2444,0;

Duplicates CHEMBL5194861

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194861.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194861.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194861.sdf

Formula	C₁₉H₂₁NO₅
MW	343.38
InChIKey	DRPGICXCUNDYEO-ARKZRILENA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	2.26
logP	3.4784
PSA	95.86
MR	95.02
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-171.96037
PM7_Total_Energy_ev	-4280.01711
PM7_Electronic_Energy_ev	-31470.94068
PM7_Dipole_Debye	3.62586
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.844
PM7_LUMO_Energy_ev	-0.759
PM7_COSMO_Area_square_ang	365.64
PM7_COSMO_Volue_cubic_ang	413.05
PM7_Electron_Affinity_ev	0.759
PM7_Ionization_Energy_ev	8.844
PM7_Energy_Gap_ev	8.085
PM7_Global_Hardness_ev	4.0425
PM7_Global_Softness_ev	0.24737167594310452
PM7_Chemical_Potential_ev	-4.8015
PM7_Electronigativity_ev	4.8015
PM7_Back_Donation_Energy_ev	-1.010625
PM7_Electrophilicity_ev	2.8515030612244896
OPENEYE_Name	4-~{tert}-butyl-3-[2-(4-hydroxyanilino)-2-oxo-ethoxy]benzoic acid
SMILES	c1cc(c(cc1C(=O)O)OCC(=O)Nc2ccc(cc2)O)C(C)(C)C
Canonical_SMILES	O=C(Nc1ccc(cc1)O)COc1cc(ccc1C(C)(C)C)C(=O)O
InChI	1/C19H21NO5/c1-19(2,3)15-9-4-12(18(23)24)10-16(15)25-11-17(22)20-13-5-7-14(21)8-6-13/h4-10,21H,11H2,1-3H3,(H,20,22)(H,23,24)/f/h20,23H
InChI_3D	1S/C19H21NO5/c1-19(2,3)15-9-4-12(18(23)24)10-16(15)25-11-17(22)20-13-5-7-14(21)8-6-13/h4-10,21H,11H2,1-3H3,(H,20,22)(H,23,24)
AuxInfo	1/1/N:15,16,17,1,3,4,5,6,2,7,18,8,10,11,9,12,14,13,19,20,23,22,21,24,25/E:(1,2,3)(5,6)(7,8)(23,24)/F:15,16,17,1,3,4,5,6,2,7,18,8,10,11,9,12,14,13,19,20,23,22,24,21,25/E:(1,2,3)(5,6)(7,8)/rA:46nCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s3d4;s5d6;s7d9;s8;;;;;s14;s9s15s16s17;s10s14;d13;d14;s11;s13;s12s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s23;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;2.5981,4.2604,0;1.7313,-1.0038,0;1.7321,5.7604,0;6.0712,6.2656,0;2.5995,.495,0;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;2.5981,3.7604,0;6.5042,6.0156,0;3.0322,.2444,0;
Duplicates	CHEMBL5194861
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194861.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194861.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005194750-0005194999/CHEMBL5194861.sdf