CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5198718 (2541642)

Formula C₁₉H₂₃NO₃

MW 313.4

InChIKey QTFBNDYKCFQRGA-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 8

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.31

logP 3.5669

PSA 58.56

MR 92.1655

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -86.10979

PM7_Total_Energy_ev -3715.94808

PM7_Electronic_Energy_ev -27589.4228

PM7_Dipole_Debye 2.44375

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.895

PM7_LUMO_Energy_ev -0.101

PM7_COSMO_Area_square_ang 352.61

PM7_COSMO_Volue_cubic_ang 396.88

PM7_Electron_Affinity_ev 0.101

PM7_Ionization_Energy_ev 8.895

PM7_Energy_Gap_ev 8.794

PM7_Global_Hardness_ev 4.397

PM7_Global_Softness_ev 0.22742779167614283

PM7_Chemical_Potential_ev -4.498

PM7_Electronigativity_ev 4.498

PM7_Back_Donation_Energy_ev -1.09925

PM7_Electrophilicity_ev 2.300659995451444

OPENEYE_Name 2-(2-~{tert}-butylphenoxy)-~{N}-[4-(hydroxymethyl)phenyl]acetamide

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

Canonical_SMILES OCc1ccc(cc1)NC(=O)COc1ccccc1C(C)(C)C

InChI 1/C19H23NO3/c1-19(2,3)16-6-4-5-7-17(16)23-13-18(22)20-15-10-8-14(12-21)9-11-15/h4-11,21H,12-13H2,1-3H3,(H,20,22)/f/h20H

InChI_3D 1S/C19H23NO3/c1-19(2,3)16-6-4-5-7-17(16)23-13-18(22)20-15-10-8-14(12-21)9-11-15/h4-11,21H,12-13H2,1-3H3,(H,20,22)

AuxInfo 1/1/N:14,15,16,1,2,3,8,4,5,6,7,17,18,9,11,10,12,13,19,20,22,21,23/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;;;;s9;s13;s10s14s15s16;s11s13;d13;s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3406,6.2681,0;-5.2081,4.7656,0;-3.47,5.7655,0;-4.3375,4.263,0;-.8675,1.5027,0;-5.2052,5.7656,0;.8675,1.5027,0;-3.4641,4.7604,0;0,2.0104,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-6.0712,6.2656,0;-.866,4.2604,0;1.735,2.0001,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.9372,6.7656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3413,6.7681,0;-5.6414,4.5162,0;-3.0378,6.0168,0;-4.339,3.763,0;-1.3012,1.7514,0;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;-6.3212,5.8326,0;-5.8212,6.6986,0;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;-7.3702,6.5156,0;

Duplicates CHEMBL5198718

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198718.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198718.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198718.sdf

Formula	C₁₉H₂₃NO₃
MW	313.4
InChIKey	QTFBNDYKCFQRGA-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	8
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.31
logP	3.5669
PSA	58.56
MR	92.1655
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-86.10979
PM7_Total_Energy_ev	-3715.94808
PM7_Electronic_Energy_ev	-27589.4228
PM7_Dipole_Debye	2.44375
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.895
PM7_LUMO_Energy_ev	-0.101
PM7_COSMO_Area_square_ang	352.61
PM7_COSMO_Volue_cubic_ang	396.88
PM7_Electron_Affinity_ev	0.101
PM7_Ionization_Energy_ev	8.895
PM7_Energy_Gap_ev	8.794
PM7_Global_Hardness_ev	4.397
PM7_Global_Softness_ev	0.22742779167614283
PM7_Chemical_Potential_ev	-4.498
PM7_Electronigativity_ev	4.498
PM7_Back_Donation_Energy_ev	-1.09925
PM7_Electrophilicity_ev	2.300659995451444
OPENEYE_Name	2-(2-~{tert}-butylphenoxy)-~{N}-[4-(hydroxymethyl)phenyl]acetamide
SMILES	c1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2ccc(cc2)CO
Canonical_SMILES	OCc1ccc(cc1)NC(=O)COc1ccccc1C(C)(C)C
InChI	1/C19H23NO3/c1-19(2,3)16-6-4-5-7-17(16)23-13-18(22)20-15-10-8-14(12-21)9-11-15/h4-11,21H,12-13H2,1-3H3,(H,20,22)/f/h20H
InChI_3D	1S/C19H23NO3/c1-19(2,3)16-6-4-5-7-17(16)23-13-18(22)20-15-10-8-14(12-21)9-11-15/h4-11,21H,12-13H2,1-3H3,(H,20,22)
AuxInfo	1/1/N:14,15,16,1,2,3,8,4,5,6,7,17,18,9,11,10,12,13,19,20,22,21,23/E:(1,2,3)(8,9)(10,11)/F:m/E:m/rA:46nCCCCCCCCCCCCCCCCCCCNOOOHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;d4;s5;s2;s4d5;d3;s6d7;d8s10;;;;;s9;s13;s10s14s15s16;s11s13;d13;s17;s12s18;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s20;s22;/rC:;-.8675,.4975,0;.8675,.4975,0;-4.3406,6.2681,0;-5.2081,4.7656,0;-3.47,5.7655,0;-4.3375,4.263,0;-.8675,1.5027,0;-5.2052,5.7656,0;.8675,1.5027,0;-3.4641,4.7604,0;0,2.0104,0;-1.7321,4.7604,0;1.2376,2.8676,0;2.6025,2.4976,0;2.2324,1.1326,0;-6.0712,6.2656,0;-.866,4.2604,0;1.735,2.0001,0;-2.5981,4.2604,0;-1.7321,5.7604,0;-6.9372,6.7656,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-4.3413,6.7681,0;-5.6414,4.5162,0;-3.0378,6.0168,0;-4.339,3.763,0;-1.3012,1.7514,0;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;-6.3212,5.8326,0;-5.8212,6.6986,0;-.616,4.6934,0;-1.116,3.8274,0;-2.5981,3.7604,0;-7.3702,6.5156,0;
Duplicates	CHEMBL5198718
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198718.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198718.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005198500-0005198749/CHEMBL5198718.sdf