CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188579 (2530561)

Formula C₁₉H₂₃NO₃

MW 313.4

InChIKey AESVFBMOGKAUMN-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 47

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.0886

PSA 58.56

MR 93.0267

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -91.94954

PM7_Total_Energy_ev -3716.17922

PM7_Electronic_Energy_ev -28211.20491

PM7_Dipole_Debye 5.69621

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.699

PM7_LUMO_Energy_ev -0.201

PM7_COSMO_Area_square_ang 347.75

PM7_COSMO_Volue_cubic_ang 398.82

PM7_Electron_Affinity_ev 0.201

PM7_Ionization_Energy_ev 8.699

PM7_Energy_Gap_ev 8.498

PM7_Global_Hardness_ev 4.249

PM7_Global_Softness_ev 0.2353494939985879

PM7_Chemical_Potential_ev -4.45

PM7_Electronigativity_ev 4.45

PM7_Back_Donation_Energy_ev -1.06225

PM7_Electrophilicity_ev 2.3302541774535186

OPENEYE_Name 2-(2-~{tert}-butyl-6-methyl-phenoxy)-~{N}-(4-hydroxyphenyl)acetamide

SMILES c1cc(c(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2)O)C

Canonical_SMILES O=C(Nc1ccc(cc1)O)COc1c(C)cccc1C(C)(C)C

InChI 1/C19H23NO3/c1-13-6-5-7-16(19(2,3)4)18(13)23-12-17(22)20-14-8-10-15(21)11-9-14/h5-11,21H,12H2,1-4H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H23NO3/c1-13-6-5-7-16(19(2,3)4)18(13)23-12-17(22)20-14-8-10-15(21)11-9-14/h5-11,21H,12H2,1-4H3,(H,20,22)

AuxInfo 1/1/N:14,15,16,17,1,2,3,4,5,6,7,18,8,10,11,9,13,12,19,20,22,21,23/E:(2,3,4)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s8;;;;s13;s9s15s16s17;s10s13;d13;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5952,7.2604,0;-3.4627,5.7579,0;-3.4657,7.763,0;-4.3332,6.2605,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5981,6.2604,0;-4.3391,7.2656,0;0,2.0104,0;-1.7321,4.7604,0;-1.735,2.0001,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,4.2604,0;1.735,2.0001,0;-1.7321,5.7604,0;-2.5981,4.2604,0;-5.2052,7.7656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1618,7.5098,0;-3.4619,5.2579,0;-3.4642,8.263,0;-4.7655,6.0092,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;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;-.616,4.6934,0;-1.116,3.8274,0;-1.299,6.0104,0;-5.2052,8.2656,0;

Duplicates CHEMBL5188579

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188579.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188579.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188579.sdf

Formula	C₁₉H₂₃NO₃
MW	313.4
InChIKey	AESVFBMOGKAUMN-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	47
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.0886
PSA	58.56
MR	93.0267
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-91.94954
PM7_Total_Energy_ev	-3716.17922
PM7_Electronic_Energy_ev	-28211.20491
PM7_Dipole_Debye	5.69621
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.699
PM7_LUMO_Energy_ev	-0.201
PM7_COSMO_Area_square_ang	347.75
PM7_COSMO_Volue_cubic_ang	398.82
PM7_Electron_Affinity_ev	0.201
PM7_Ionization_Energy_ev	8.699
PM7_Energy_Gap_ev	8.498
PM7_Global_Hardness_ev	4.249
PM7_Global_Softness_ev	0.2353494939985879
PM7_Chemical_Potential_ev	-4.45
PM7_Electronigativity_ev	4.45
PM7_Back_Donation_Energy_ev	-1.06225
PM7_Electrophilicity_ev	2.3302541774535186
OPENEYE_Name	2-(2-~{tert}-butyl-6-methyl-phenoxy)-~{N}-(4-hydroxyphenyl)acetamide
SMILES	c1cc(c(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2)O)C
Canonical_SMILES	O=C(Nc1ccc(cc1)O)COc1c(C)cccc1C(C)(C)C
InChI	1/C19H23NO3/c1-13-6-5-7-16(19(2,3)4)18(13)23-12-17(22)20-14-8-10-15(21)11-9-14/h5-11,21H,12H2,1-4H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H23NO3/c1-13-6-5-7-16(19(2,3)4)18(13)23-12-17(22)20-14-8-10-15(21)11-9-14/h5-11,21H,12H2,1-4H3,(H,20,22)
AuxInfo	1/1/N:14,15,16,17,1,2,3,4,5,6,7,18,8,10,11,9,13,12,19,20,22,21,23/E:(2,3,4)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;d3;s4d5;s6d7;d8s9;;s8;;;;s13;s9s15s16s17;s10s13;d13;s11;s12s18;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-2.5952,7.2604,0;-3.4627,5.7579,0;-3.4657,7.763,0;-4.3332,6.2605,0;-.8675,1.5027,0;.8675,1.5027,0;-2.5981,6.2604,0;-4.3391,7.2656,0;0,2.0104,0;-1.7321,4.7604,0;-1.735,2.0001,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,4.2604,0;1.735,2.0001,0;-1.7321,5.7604,0;-2.5981,4.2604,0;-5.2052,7.7656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-2.1618,7.5098,0;-3.4619,5.2579,0;-3.4642,8.263,0;-4.7655,6.0092,0;-1.9837,1.5664,0;-1.4863,2.4339,0;-2.1687,2.2489,0;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;-.616,4.6934,0;-1.116,3.8274,0;-1.299,6.0104,0;-5.2052,8.2656,0;
Duplicates	CHEMBL5188579
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188579.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188579.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188500-0005188749/CHEMBL5188579.sdf