CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5197886 (2540790)

Formula C₂₀H₂₃NO₅

MW 357.41

InChIKey OMESFRHBILYJRB-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 3.34

logP 3.5668

PSA 84.86

MR 99.3402

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -163.28349

PM7_Total_Energy_ev -4429.36649

PM7_Electronic_Energy_ev -33910.10306

PM7_Dipole_Debye 5.83389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.945

PM7_LUMO_Energy_ev -0.716

PM7_COSMO_Area_square_ang 386.59

PM7_COSMO_Volue_cubic_ang 434.82

PM7_Electron_Affinity_ev 0.716

PM7_Ionization_Energy_ev 8.945

PM7_Energy_Gap_ev 8.229

PM7_Global_Hardness_ev 4.1145

PM7_Global_Softness_ev 0.24304289707133309

PM7_Chemical_Potential_ev -4.8305

PM7_Electronigativity_ev 4.8305

PM7_Back_Donation_Energy_ev -1.028625

PM7_Electrophilicity_ev 2.835548699720501

OPENEYE_Name methyl 5-[[2-(2-~{tert}-butylphenoxy)acetyl]amino]-2-hydroxy-benzoate

SMILES c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(c(c2)C(=O)OC)O

Canonical_SMILES COC(=O)c1cc(ccc1O)NC(=O)COc1ccccc1C(C)(C)C

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

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

AuxInfo 1/1/N:15,16,17,18,1,2,3,5,4,6,7,19,10,8,9,11,12,14,13,20,21,24,23,22,26,25/E:(1,2,3)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;s6d8;d5s9;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;.8675,.4975,0;-4.3287,4.2579,0;-.8675,1.5027,0;-5.1992,4.7605,0;-3.4612,5.7604,0;-4.3317,6.263,0;.8675,1.5027,0;-3.4641,4.7604,0;-5.2052,5.7656,0;0,2.0104,0;-4.3288,7.263,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-5.1904,8.7656,0;-.866,4.2604,0;1.735,2.0001,0;-2.5981,4.2604,0;-3.4613,7.7605,0;-1.7321,5.7604,0;-6.0712,6.2656,0;0,3.7604,0;-5.1933,7.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.328,3.7579,0;-1.3012,1.7514,0;-5.6315,4.5092,0;-3.0278,6.0098,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-5.6904,8.767,0;-4.6904,8.7641,0;-5.1889,9.2656,0;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;-6.5042,6.0156,0;

Duplicates CHEMBL5197886

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197886.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197886.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197886.sdf

Formula	C₂₀H₂₃NO₅
MW	357.41
InChIKey	OMESFRHBILYJRB-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	3.34
logP	3.5668
PSA	84.86
MR	99.3402
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-163.28349
PM7_Total_Energy_ev	-4429.36649
PM7_Electronic_Energy_ev	-33910.10306
PM7_Dipole_Debye	5.83389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.945
PM7_LUMO_Energy_ev	-0.716
PM7_COSMO_Area_square_ang	386.59
PM7_COSMO_Volue_cubic_ang	434.82
PM7_Electron_Affinity_ev	0.716
PM7_Ionization_Energy_ev	8.945
PM7_Energy_Gap_ev	8.229
PM7_Global_Hardness_ev	4.1145
PM7_Global_Softness_ev	0.24304289707133309
PM7_Chemical_Potential_ev	-4.8305
PM7_Electronigativity_ev	4.8305
PM7_Back_Donation_Energy_ev	-1.028625
PM7_Electrophilicity_ev	2.835548699720501
OPENEYE_Name	methyl 5-[[2-(2-~{tert}-butylphenoxy)acetyl]amino]-2-hydroxy-benzoate
SMILES	c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(c(c2)C(=O)OC)O
Canonical_SMILES	COC(=O)c1cc(ccc1O)NC(=O)COc1ccccc1C(C)(C)C
InChI	1/C20H23NO5/c1-20(2,3)15-7-5-6-8-17(15)26-12-18(23)21-13-9-10-16(22)14(11-13)19(24)25-4/h5-11,22H,12H2,1-4H3,(H,21,23)/f/h21H
InChI_3D	1S/C20H23NO5/c1-20(2,3)15-7-5-6-8-17(15)26-12-18(23)21-13-9-10-16(22)14(11-13)19(24)25-4/h5-11,22H,12H2,1-4H3,(H,21,23)
AuxInfo	1/1/N:15,16,17,18,1,2,3,5,4,6,7,19,10,8,9,11,12,14,13,20,21,24,23,22,26,25/E:(1,2,3)/F:m/E:m/rA:49nCCCCCCCCCCCCCCCCCCCCNOOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;s6d8;d5s9;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;.8675,.4975,0;-4.3287,4.2579,0;-.8675,1.5027,0;-5.1992,4.7605,0;-3.4612,5.7604,0;-4.3317,6.263,0;.8675,1.5027,0;-3.4641,4.7604,0;-5.2052,5.7656,0;0,2.0104,0;-4.3288,7.263,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-5.1904,8.7656,0;-.866,4.2604,0;1.735,2.0001,0;-2.5981,4.2604,0;-3.4613,7.7605,0;-1.7321,5.7604,0;-6.0712,6.2656,0;0,3.7604,0;-5.1933,7.7656,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.328,3.7579,0;-1.3012,1.7514,0;-5.6315,4.5092,0;-3.0278,6.0098,0;1.6713,3.1164,0;.8038,2.6189,0;.9888,3.3014,0;2.3538,2.9313,0;2.8512,2.0638,0;3.0362,2.7463,0;2.6662,1.3814,0;1.7987,.8839,0;2.4812,.6989,0;-5.6904,8.767,0;-4.6904,8.7641,0;-5.1889,9.2656,0;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;-6.5042,6.0156,0;
Duplicates	CHEMBL5197886
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197886.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197886.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005197750-0005197999/CHEMBL5197886.sdf