CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5188143 (2530092)

Formula C₁₉H₂₃NO₃

MW 313.4

InChIKey HOLUIAIEGQGAGN-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 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.99

logP 4.0832

PSA 47.56

MR 92.5297

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -79.63373

PM7_Total_Energy_ev -3715.67149

PM7_Electronic_Energy_ev -27578.31211

PM7_Dipole_Debye 5.09789

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.554

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 353.9

PM7_COSMO_Volue_cubic_ang 397.87

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 8.554

PM7_Energy_Gap_ev 8.457

PM7_Global_Hardness_ev 4.2285

PM7_Global_Softness_ev 0.23649048125812935

PM7_Chemical_Potential_ev -4.3255

PM7_Electronigativity_ev 4.3255

PM7_Back_Donation_Energy_ev -1.057125

PM7_Electrophilicity_ev 2.2123625694690787

OPENEYE_Name 2-(2-~{tert}-butylphenoxy)-~{N}-(4-methoxyphenyl)acetamide

SMILES c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)NC(=O)COc1ccccc1C(C)(C)C

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

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

AuxInfo 1/1/N:14,15,16,17,1,2,3,6,4,5,7,8,18,10,11,9,12,13,19,20,21,22,23/E:(1,2,3)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;;;;;;s13;s9s14s15s16;s10s13;d13;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4612,5.7604,0;-4.3287,4.2579,0;-.8675,1.5027,0;-4.3317,6.263,0;-5.1992,4.7605,0;.8675,1.5027,0;-3.4641,4.7604,0;-5.2052,5.7656,0;0,2.0104,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-6.0712,7.2656,0;-.866,4.2604,0;1.735,2.0001,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.0712,6.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0278,6.0098,0;-4.328,3.7579,0;-1.3012,1.7514,0;-4.3303,6.763,0;-5.6315,4.5092,0;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;-5.5712,7.2656,0;-6.5712,7.2656,0;-6.0712,7.7656,0;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;

Duplicates CHEMBL5188143

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188143.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188143.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188143.sdf

Formula	C₁₉H₂₃NO₃
MW	313.4
InChIKey	HOLUIAIEGQGAGN-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	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.99
logP	4.0832
PSA	47.56
MR	92.5297
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-79.63373
PM7_Total_Energy_ev	-3715.67149
PM7_Electronic_Energy_ev	-27578.31211
PM7_Dipole_Debye	5.09789
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.554
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	353.9
PM7_COSMO_Volue_cubic_ang	397.87
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	8.554
PM7_Energy_Gap_ev	8.457
PM7_Global_Hardness_ev	4.2285
PM7_Global_Softness_ev	0.23649048125812935
PM7_Chemical_Potential_ev	-4.3255
PM7_Electronigativity_ev	4.3255
PM7_Back_Donation_Energy_ev	-1.057125
PM7_Electrophilicity_ev	2.2123625694690787
OPENEYE_Name	2-(2-~{tert}-butylphenoxy)-~{N}-(4-methoxyphenyl)acetamide
SMILES	c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)NC(=O)COc1ccccc1C(C)(C)C
InChI	1/C19H23NO3/c1-19(2,3)16-7-5-6-8-17(16)23-13-18(21)20-14-9-11-15(22-4)12-10-14/h5-12H,13H2,1-4H3,(H,20,21)/f/h20H
InChI_3D	1S/C19H23NO3/c1-19(2,3)16-7-5-6-8-17(16)23-13-18(21)20-14-9-11-15(22-4)12-10-14/h5-12H,13H2,1-4H3,(H,20,21)
AuxInfo	1/1/N:14,15,16,17,1,2,3,6,4,5,7,8,18,10,11,9,12,13,19,20,21,22,23/E:(1,2,3)(9,10)(11,12)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d4;s5;d3;s4d5;s7d8;d6s9;;;;;;s13;s9s14s15s16;s10s13;d13;s11s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s20;/rC:;-.8675,.4975,0;.8675,.4975,0;-3.4612,5.7604,0;-4.3287,4.2579,0;-.8675,1.5027,0;-4.3317,6.263,0;-5.1992,4.7605,0;.8675,1.5027,0;-3.4641,4.7604,0;-5.2052,5.7656,0;0,2.0104,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-6.0712,7.2656,0;-.866,4.2604,0;1.735,2.0001,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.0712,6.2656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-3.0278,6.0098,0;-4.328,3.7579,0;-1.3012,1.7514,0;-4.3303,6.763,0;-5.6315,4.5092,0;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;-5.5712,7.2656,0;-6.5712,7.2656,0;-6.0712,7.7656,0;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;
Duplicates	CHEMBL5188143
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188143.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188143.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005188000-0005188249/CHEMBL5188143.sdf