CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188614 (2530603)

Formula C₂₀H₂₃NO₅

MW 357.41

InChIKey UAJRGBSGJCCWSP-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 49

Number_Heavy_Atoms 26

Number_Rings 2

Number_Bonds 50

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP 3

logP 3.5668

PSA 84.86

MR 99.3402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -167.72226

PM7_Total_Energy_ev -4429.56614

PM7_Electronic_Energy_ev -33619.11427

PM7_Dipole_Debye 4.51783

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.817

PM7_LUMO_Energy_ev -0.617

PM7_COSMO_Area_square_ang 387.12

PM7_COSMO_Volue_cubic_ang 434.63

PM7_Electron_Affinity_ev 0.617

PM7_Ionization_Energy_ev 8.817

PM7_Energy_Gap_ev 8.2

PM7_Global_Hardness_ev 4.1

PM7_Global_Softness_ev 0.24390243902439024

PM7_Chemical_Potential_ev -4.717

PM7_Electronigativity_ev 4.717

PM7_Back_Donation_Energy_ev -1.025

PM7_Electrophilicity_ev 2.7134254878048782

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

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

Canonical_SMILES COC(=O)c1ccc(c(c1)OCC(=O)Nc1ccc(cc1)O)C(C)(C)C

InChI 1/C20H23NO5/c1-20(2,3)16-10-5-13(19(24)25-4)11-17(16)26-12-18(23)21-14-6-8-15(22)9-7-14/h5-11,22H,12H2,1-4H3,(H,21,23)/f/h21H

InChI_3D 1S/C20H23NO5/c1-20(2,3)16-10-5-13(19(24)25-4)11-17(16)26-12-18(23)21-14-6-8-15(22)9-7-14/h5-11,22H,12H2,1-4H3,(H,21,23)

AuxInfo 1/1/N:15,16,17,18,1,3,4,5,6,2,7,19,8,10,11,9,12,14,13,20,21,24,23,22,26,25/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s3d4;s5d6;s7d9;s8;;;;;;s14;s9s15s16s17;s10s14;d13;d14;s11;s12s19;s13s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;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;3.4648,-.0063,0;.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;0,3.7604,0;2.5995,.495,0;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;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;.616,4.6934,0;1.116,3.8274,0;2.5981,3.7604,0;6.5042,6.0156,0;

Duplicates CHEMBL5188614

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188614.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188614.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188614.sdf

Formula	C₂₀H₂₃NO₅
MW	357.41
InChIKey	UAJRGBSGJCCWSP-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	49
Number_Heavy_Atoms	26
Number_Rings	2
Number_Bonds	50
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	3
logP	3.5668
PSA	84.86
MR	99.3402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-167.72226
PM7_Total_Energy_ev	-4429.56614
PM7_Electronic_Energy_ev	-33619.11427
PM7_Dipole_Debye	4.51783
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.817
PM7_LUMO_Energy_ev	-0.617
PM7_COSMO_Area_square_ang	387.12
PM7_COSMO_Volue_cubic_ang	434.63
PM7_Electron_Affinity_ev	0.617
PM7_Ionization_Energy_ev	8.817
PM7_Energy_Gap_ev	8.2
PM7_Global_Hardness_ev	4.1
PM7_Global_Softness_ev	0.24390243902439024
PM7_Chemical_Potential_ev	-4.717
PM7_Electronigativity_ev	4.717
PM7_Back_Donation_Energy_ev	-1.025
PM7_Electrophilicity_ev	2.7134254878048782
OPENEYE_Name	methyl 4-~{tert}-butyl-3-[2-(4-hydroxyanilino)-2-oxo-ethoxy]benzoate
SMILES	c1cc(c(cc1C(=O)OC)OCC(=O)Nc2ccc(cc2)O)C(C)(C)C
Canonical_SMILES	COC(=O)c1ccc(c(c1)OCC(=O)Nc1ccc(cc1)O)C(C)(C)C
InChI	1/C20H23NO5/c1-20(2,3)16-10-5-13(19(24)25-4)11-17(16)26-12-18(23)21-14-6-8-15(22)9-7-14/h5-11,22H,12H2,1-4H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H23NO5/c1-20(2,3)16-10-5-13(19(24)25-4)11-17(16)26-12-18(23)21-14-6-8-15(22)9-7-14/h5-11,22H,12H2,1-4H3,(H,21,23)
AuxInfo	1/1/N:15,16,17,18,1,3,4,5,6,2,7,19,8,10,11,9,12,14,13,20,21,24,23,22,26,25/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s3d4;s5d6;s7d9;s8;;;;;;s14;s9s15s16s17;s10s14;d13;d14;s11;s12s19;s13s18;s1;s2;s3;s4;s5;s6;s7;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;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;3.4648,-.0063,0;.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;0,3.7604,0;2.5995,.495,0;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;3.7155,.4264,0;3.2142,-.4389,0;3.8975,-.2569,0;.616,4.6934,0;1.116,3.8274,0;2.5981,3.7604,0;6.5042,6.0156,0;
Duplicates	CHEMBL5188614
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188614.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188614.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188614.sdf