CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187757 (2529695)

Formula C₂₀H₂₃NO₅

MW 357.41

InChIKey BALQGHBGWDZPRE-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 -168.45356

PM7_Total_Energy_ev -4429.60295

PM7_Electronic_Energy_ev -33327.09677

PM7_Dipole_Debye 2.9894

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.849

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 386.53

PM7_COSMO_Volue_cubic_ang 435.76

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 8.849

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -4.6345

PM7_Electronigativity_ev 4.6345

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 2.5481777494364692

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

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

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

InChI 1/C20H23NO5/c1-20(2,3)16-11-13(19(24)25-4)5-10-17(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)16-11-13(19(24)25-4)5-10-17(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:15,16,17,18,1,2,3,5,6,4,7,19,8,10,11,9,12,14,13,20,21,24,23,22,26,25/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s7;s2d3;s5d6;s4d9;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;-.8675,1.5027,0;-5.1992,4.7605,0;-4.3317,6.263,0;.8675,.4975,0;;.8675,1.5027,0;-3.4641,4.7604,0;-5.2052,5.7656,0;0,2.0104,0;0,-1,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,-2.5,0;-.866,4.2604,0;1.735,2.0001,0;-2.5981,4.2604,0;.866,-1.5,0;-1.7321,5.7604,0;-6.0712,6.2656,0;0,3.7604,0;-.866,-1.5,0;-1.3001,.2469,0;-4.328,3.7579,0;-3.0278,6.0098,0;-1.3012,1.7514,0;-5.6315,4.5092,0;-4.3303,6.763,0;1.3001,.2469,0;.8038,2.6189,0;1.6713,3.1164,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.7987,.8839,0;2.4812,.6989,0;2.6662,1.3814,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;-6.5042,6.0156,0;

Duplicates CHEMBL5187757

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187757.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187757.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187757.sdf

Formula	C₂₀H₂₃NO₅
MW	357.41
InChIKey	BALQGHBGWDZPRE-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	-168.45356
PM7_Total_Energy_ev	-4429.60295
PM7_Electronic_Energy_ev	-33327.09677
PM7_Dipole_Debye	2.9894
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.849
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	386.53
PM7_COSMO_Volue_cubic_ang	435.76
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	8.849
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-4.6345
PM7_Electronigativity_ev	4.6345
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	2.5481777494364692
OPENEYE_Name	methyl 3-~{tert}-butyl-4-[2-(4-hydroxyanilino)-2-oxo-ethoxy]benzoate
SMILES	c1cc(c(cc1C(=O)OC)C(C)(C)C)OCC(=O)Nc2ccc(cc2)O
Canonical_SMILES	COC(=O)c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc1ccc(cc1)O
InChI	1/C20H23NO5/c1-20(2,3)16-11-13(19(24)25-4)5-10-17(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)16-11-13(19(24)25-4)5-10-17(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:15,16,17,18,1,2,3,5,6,4,7,19,8,10,11,9,12,14,13,20,21,24,23,22,26,25/E:(1,2,3)(6,7)(8,9)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1d7;s7;s2d3;s5d6;s4d9;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;-.8675,1.5027,0;-5.1992,4.7605,0;-4.3317,6.263,0;.8675,.4975,0;;.8675,1.5027,0;-3.4641,4.7604,0;-5.2052,5.7656,0;0,2.0104,0;0,-1,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,-2.5,0;-.866,4.2604,0;1.735,2.0001,0;-2.5981,4.2604,0;.866,-1.5,0;-1.7321,5.7604,0;-6.0712,6.2656,0;0,3.7604,0;-.866,-1.5,0;-1.3001,.2469,0;-4.328,3.7579,0;-3.0278,6.0098,0;-1.3012,1.7514,0;-5.6315,4.5092,0;-4.3303,6.763,0;1.3001,.2469,0;.8038,2.6189,0;1.6713,3.1164,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;1.7987,.8839,0;2.4812,.6989,0;2.6662,1.3814,0;-1.366,-2.5,0;-.366,-2.5,0;-.866,-3,0;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;-6.5042,6.0156,0;
Duplicates	CHEMBL5187757
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187757.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187757.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187750-0005187999/CHEMBL5187757.sdf