CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5190730 (2532983)

Formula C₁₉H₂₀N₂O₃

MW 324.38

InChIKey UDIBYIMRNYBSOB-PKSOQXRJNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 44

Number_Heavy_Atoms 24

Number_Rings 2

Number_Bonds 45

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.02

logP 3.65188

PSA 82.35

MR 92.7757

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -55.0858

PM7_Total_Energy_ev -3861.19717

PM7_Electronic_Energy_ev -28227.5886

PM7_Dipole_Debye 5.96001

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.921

PM7_LUMO_Energy_ev -0.618

PM7_COSMO_Area_square_ang 359.12

PM7_COSMO_Volue_cubic_ang 404.54

PM7_Electron_Affinity_ev 0.618

PM7_Ionization_Energy_ev 8.921

PM7_Energy_Gap_ev 8.303

PM7_Global_Hardness_ev 4.1515

PM7_Global_Softness_ev 0.24087679152113695

PM7_Chemical_Potential_ev -4.7695

PM7_Electronigativity_ev 4.7695

PM7_Back_Donation_Energy_ev -1.037875

PM7_Electrophilicity_ev 2.739748313862459

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

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

Canonical_SMILES N#Cc1ccc(c(c1)C(C)(C)C)OCC(=O)Nc1ccc(cc1)O

InChI 1/C19H20N2O3/c1-19(2,3)16-10-13(11-20)4-9-17(16)24-12-18(23)21-14-5-7-15(22)8-6-14/h4-10,22H,12H2,1-3H3,(H,21,23)/f/h21H

InChI_3D 1S/C19H20N2O3/c1-19(2,3)16-10-13(11-20)4-9-17(16)24-12-18(23)21-14-5-7-15(22)8-6-14/h4-10,22H,12H2,1-3H3,(H,21,23)

AuxInfo 1/1/N:15,16,17,2,3,4,6,7,5,8,1,18,9,11,12,10,13,14,19,20,21,23,22,24/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;s1s2d8;s8;s3d4;s6d7;s5d10;;;;;s14;s10s15s16s17;t1;s11s14;d14;s12;s13s18;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;s23;/rC:0,-1,0;-.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;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,4.2604,0;1.735,2.0001,0;0,-2,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.0712,6.2656,0;0,3.7604,0;-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;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;-6.5042,6.0156,0;

Duplicates CHEMBL5190730

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190730.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190730.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190730.sdf

Formula	C₁₉H₂₀N₂O₃
MW	324.38
InChIKey	UDIBYIMRNYBSOB-PKSOQXRJNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	44
Number_Heavy_Atoms	24
Number_Rings	2
Number_Bonds	45
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.02
logP	3.65188
PSA	82.35
MR	92.7757
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-55.0858
PM7_Total_Energy_ev	-3861.19717
PM7_Electronic_Energy_ev	-28227.5886
PM7_Dipole_Debye	5.96001
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.921
PM7_LUMO_Energy_ev	-0.618
PM7_COSMO_Area_square_ang	359.12
PM7_COSMO_Volue_cubic_ang	404.54
PM7_Electron_Affinity_ev	0.618
PM7_Ionization_Energy_ev	8.921
PM7_Energy_Gap_ev	8.303
PM7_Global_Hardness_ev	4.1515
PM7_Global_Softness_ev	0.24087679152113695
PM7_Chemical_Potential_ev	-4.7695
PM7_Electronigativity_ev	4.7695
PM7_Back_Donation_Energy_ev	-1.037875
PM7_Electrophilicity_ev	2.739748313862459
OPENEYE_Name	2-(2-~{tert}-butyl-4-cyano-phenoxy)-~{N}-(4-hydroxyphenyl)acetamide
SMILES	C(#N)c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2)O
Canonical_SMILES	N#Cc1ccc(c(c1)C(C)(C)C)OCC(=O)Nc1ccc(cc1)O
InChI	1/C19H20N2O3/c1-19(2,3)16-10-13(11-20)4-9-17(16)24-12-18(23)21-14-5-7-15(22)8-6-14/h4-10,22H,12H2,1-3H3,(H,21,23)/f/h21H
InChI_3D	1S/C19H20N2O3/c1-19(2,3)16-10-13(11-20)4-9-17(16)24-12-18(23)21-14-5-7-15(22)8-6-14/h4-10,22H,12H2,1-3H3,(H,21,23)
AuxInfo	1/1/N:15,16,17,2,3,4,6,7,5,8,1,18,9,11,12,10,13,14,19,20,21,23,22,24/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:44nCCCCCCCCCCCCCCCCCCCNNOOOHHHHHHHHHHHHHHHHHHHH/rB:;;;d2;d3;s4;;s1s2d8;s8;s3d4;s6d7;s5d10;;;;;s14;s10s15s16s17;t1;s11s14;d14;s12;s13s18;s2;s3;s4;s5;s6;s7;s8;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s21;s23;/rC:0,-1,0;-.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;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-.866,4.2604,0;1.735,2.0001,0;0,-2,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.0712,6.2656,0;0,3.7604,0;-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;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;-6.5042,6.0156,0;
Duplicates	CHEMBL5190730
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190730.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190730.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005190500-0005190749/CHEMBL5190730.sdf