CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5199953 (2542948)

Formula C₂₀H₂₃NO₄

MW 341.41

InChIKey UZGWNULLBSNHAQ-PKSOQXRJNA-N

Entry_Date 2023-10-01

Net_Charge 0

Number_Atoms 48

Number_Heavy_Atoms 25

Number_Rings 2

Number_Bonds 49

Rotat_Bonds 8

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 3.45

logP 3.9828

PSA 75.63

MR 98.2552

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -124.61951

PM7_Total_Energy_ev -4134.18664

PM7_Electronic_Energy_ev -31524.41679

PM7_Dipole_Debye 6.60012

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.94

PM7_LUMO_Energy_ev -0.633

PM7_COSMO_Area_square_ang 373.44

PM7_COSMO_Volue_cubic_ang 425.46

PM7_Electron_Affinity_ev 0.633

PM7_Ionization_Energy_ev 8.94

PM7_Energy_Gap_ev 8.307

PM7_Global_Hardness_ev 4.1535

PM7_Global_Softness_ev 0.24076080414108583

PM7_Chemical_Potential_ev -4.7865

PM7_Electronigativity_ev 4.7865

PM7_Back_Donation_Energy_ev -1.038375

PM7_Electrophilicity_ev 2.7579851029252436

OPENEYE_Name ~{N}-(3-acetyl-4-hydroxy-phenyl)-2-(2-~{tert}-butylphenoxy)acetamide

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

Canonical_SMILES O=C(Nc1ccc(c(c1)C(=O)C)O)COc1ccccc1C(C)(C)C

InChI 1/C20H23NO4/c1-13(22)15-11-14(9-10-17(15)23)21-19(24)12-25-18-8-6-5-7-16(18)20(2,3)4/h5-11,23H,12H2,1-4H3,(H,21,24)/f/h21H

InChI_3D 1S/C20H23NO4/c1-13(22)15-11-14(9-10-17(15)23)21-19(24)12-25-18-8-6-5-7-16(18)20(2,3)4/h5-11,23H,12H2,1-4H3,(H,21,24)

AuxInfo 1/1/N:15,16,17,18,1,2,3,5,4,6,7,19,13,10,8,9,11,12,14,20,21,22,24,23,25/E:(2,3,4)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;s6d8;d5s9;s8;;s13;;;;s14;s9s16s17s18;s10s14;d13;d14;s11;s12s19;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;-2.5952,7.2604,0;-.8675,1.5027,0;-3.4657,7.763,0;-3.4627,5.7579,0;-4.3332,6.2605,0;.8675,1.5027,0;-2.5981,6.2604,0;-4.3391,7.2656,0;0,2.0104,0;-5.1977,5.7579,0;-1.7321,4.7604,0;-5.1948,4.7579,0;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;-6.0652,6.2554,0;-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;-1.3012,1.7514,0;-3.4642,8.263,0;-3.4619,5.2579,0;-4.6948,4.7594,0;-5.6948,4.7564,0;-5.1933,4.2579,0;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;-1.116,3.8274,0;-.616,4.6934,0;-1.299,6.0104,0;-5.2052,8.2656,0;

Duplicates CHEMBL5199953

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199953.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199953.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199953.sdf

Formula	C₂₀H₂₃NO₄
MW	341.41
InChIKey	UZGWNULLBSNHAQ-PKSOQXRJNA-N
Entry_Date	2023-10-01
Net_Charge	0
Number_Atoms	48
Number_Heavy_Atoms	25
Number_Rings	2
Number_Bonds	49
Rotat_Bonds	8
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	3.45
logP	3.9828
PSA	75.63
MR	98.2552
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-124.61951
PM7_Total_Energy_ev	-4134.18664
PM7_Electronic_Energy_ev	-31524.41679
PM7_Dipole_Debye	6.60012
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.94
PM7_LUMO_Energy_ev	-0.633
PM7_COSMO_Area_square_ang	373.44
PM7_COSMO_Volue_cubic_ang	425.46
PM7_Electron_Affinity_ev	0.633
PM7_Ionization_Energy_ev	8.94
PM7_Energy_Gap_ev	8.307
PM7_Global_Hardness_ev	4.1535
PM7_Global_Softness_ev	0.24076080414108583
PM7_Chemical_Potential_ev	-4.7865
PM7_Electronigativity_ev	4.7865
PM7_Back_Donation_Energy_ev	-1.038375
PM7_Electrophilicity_ev	2.7579851029252436
OPENEYE_Name	~{N}-(3-acetyl-4-hydroxy-phenyl)-2-(2-~{tert}-butylphenoxy)acetamide
SMILES	c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(c(c2)C(=O)C)O
Canonical_SMILES	O=C(Nc1ccc(c(c1)C(=O)C)O)COc1ccccc1C(C)(C)C
InChI	1/C20H23NO4/c1-13(22)15-11-14(9-10-17(15)23)21-19(24)12-25-18-8-6-5-7-16(18)20(2,3)4/h5-11,23H,12H2,1-4H3,(H,21,24)/f/h21H
InChI_3D	1S/C20H23NO4/c1-13(22)15-11-14(9-10-17(15)23)21-19(24)12-25-18-8-6-5-7-16(18)20(2,3)4/h5-11,23H,12H2,1-4H3,(H,21,24)
AuxInfo	1/1/N:15,16,17,18,1,2,3,5,4,6,7,19,13,10,8,9,11,12,14,20,21,22,24,23,25/E:(2,3,4)/F:m/E:m/rA:48nCCCCCCCCCCCCCCCCCCCCNOOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;s2;d4;;s7;d3;s4d7;s6d8;d5s9;s8;;s13;;;;s14;s9s16s17s18;s10s14;d13;d14;s11;s12s19;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;-2.5952,7.2604,0;-.8675,1.5027,0;-3.4657,7.763,0;-3.4627,5.7579,0;-4.3332,6.2605,0;.8675,1.5027,0;-2.5981,6.2604,0;-4.3391,7.2656,0;0,2.0104,0;-5.1977,5.7579,0;-1.7321,4.7604,0;-5.1948,4.7579,0;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;-6.0652,6.2554,0;-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;-1.3012,1.7514,0;-3.4642,8.263,0;-3.4619,5.2579,0;-4.6948,4.7594,0;-5.6948,4.7564,0;-5.1933,4.2579,0;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;-1.116,3.8274,0;-.616,4.6934,0;-1.299,6.0104,0;-5.2052,8.2656,0;
Duplicates	CHEMBL5199953
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199953.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199953.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005199750-0005199999/CHEMBL5199953.sdf