CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5187301 (2529197)

Formula C₁₉H₂₃NO₃

MW 313.4

InChIKey PEVNDNDRDVZTEG-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 -94.75327

PM7_Total_Energy_ev -3716.3157

PM7_Electronic_Energy_ev -27857.98619

PM7_Dipole_Debye 5.67961

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.725

PM7_LUMO_Energy_ev -0.219

PM7_COSMO_Area_square_ang 352.11

PM7_COSMO_Volue_cubic_ang 397.84

PM7_Electron_Affinity_ev 0.219

PM7_Ionization_Energy_ev 8.725

PM7_Energy_Gap_ev 8.506

PM7_Global_Hardness_ev 4.253

PM7_Global_Softness_ev 0.2351281448389372

PM7_Chemical_Potential_ev -4.472

PM7_Electronigativity_ev 4.472

PM7_Back_Donation_Energy_ev -1.06325

PM7_Electrophilicity_ev 2.35113849047731

OPENEYE_Name 2-(2-~{tert}-butyl-5-methyl-phenoxy)-~{N}-(4-hydroxyphenyl)acetamide

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

Canonical_SMILES O=C(Nc1ccc(cc1)O)COc1cc(C)ccc1C(C)(C)C

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

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

AuxInfo 1/1/N:14,15,16,17,1,3,4,5,6,2,7,18,8,10,11,9,12,13,19,20,22,21,23/E:(2,3,4)(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s3d4;s5d6;s7d9;;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;4.3287,4.2579,0;3.4612,5.7604,0;5.1992,4.7605,0;4.3317,6.263,0;.8675,1.5027,0;.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;1.7328,-.0038,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;.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;4.328,3.7579,0;3.0278,6.0098,0;5.6315,4.5092,0;4.3303,6.763,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;.616,4.6934,0;1.116,3.8274,0;2.5981,3.7604,0;6.5042,6.0156,0;

Duplicates CHEMBL5187301

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187301.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187301.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187301.sdf

Formula	C₁₉H₂₃NO₃
MW	313.4
InChIKey	PEVNDNDRDVZTEG-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	-94.75327
PM7_Total_Energy_ev	-3716.3157
PM7_Electronic_Energy_ev	-27857.98619
PM7_Dipole_Debye	5.67961
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.725
PM7_LUMO_Energy_ev	-0.219
PM7_COSMO_Area_square_ang	352.11
PM7_COSMO_Volue_cubic_ang	397.84
PM7_Electron_Affinity_ev	0.219
PM7_Ionization_Energy_ev	8.725
PM7_Energy_Gap_ev	8.506
PM7_Global_Hardness_ev	4.253
PM7_Global_Softness_ev	0.2351281448389372
PM7_Chemical_Potential_ev	-4.472
PM7_Electronigativity_ev	4.472
PM7_Back_Donation_Energy_ev	-1.06325
PM7_Electrophilicity_ev	2.35113849047731
OPENEYE_Name	2-(2-~{tert}-butyl-5-methyl-phenoxy)-~{N}-(4-hydroxyphenyl)acetamide
SMILES	c1cc(c(cc1C)OCC(=O)Nc2ccc(cc2)O)C(C)(C)C
Canonical_SMILES	O=C(Nc1ccc(cc1)O)COc1cc(C)ccc1C(C)(C)C
InChI	1/C19H23NO3/c1-13-5-10-16(19(2,3)4)17(11-13)23-12-18(22)20-14-6-8-15(21)9-7-14/h5-11,21H,12H2,1-4H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H23NO3/c1-13-5-10-16(19(2,3)4)17(11-13)23-12-18(22)20-14-6-8-15(21)9-7-14/h5-11,21H,12H2,1-4H3,(H,20,22)
AuxInfo	1/1/N:14,15,16,17,1,3,4,5,6,2,7,18,8,10,11,9,12,13,19,20,22,21,23/E:(2,3,4)(6,7)(8,9)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;;s1d7;s2;s3d4;s5d6;s7d9;;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;4.3287,4.2579,0;3.4612,5.7604,0;5.1992,4.7605,0;4.3317,6.263,0;.8675,1.5027,0;.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;1.7328,-.0038,0;-1.2376,2.8676,0;-2.2324,1.1326,0;-2.6025,2.4976,0;.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;4.328,3.7579,0;3.0278,6.0098,0;5.6315,4.5092,0;4.3303,6.763,0;1.3012,1.7514,0;1.9834,.4289,0;2.1654,-.2544,0;1.4822,-.4364,0;-.8038,2.6189,0;-1.6713,3.1164,0;-.9888,3.3014,0;-2.6662,1.3814,0;-2.4812,.6989,0;-1.7987,.8839,0;-2.8512,2.0638,0;-2.3538,2.9313,0;-3.0362,2.7463,0;.616,4.6934,0;1.116,3.8274,0;2.5981,3.7604,0;6.5042,6.0156,0;
Duplicates	CHEMBL5187301
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187301.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187301.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005187250-0005187499/CHEMBL5187301.sdf