CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5186541 (2528395)

Formula C₁₈H₂₀FNO₃

MW 317.36

InChIKey SFUXMNJWQAWKQW-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 44

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 3.38

logP 3.9193

PSA 58.56

MR 88.0187

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -132.42144

PM7_Total_Energy_ev -4018.40689

PM7_Electronic_Energy_ev -27996.32599

PM7_Dipole_Debye 3.276

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.827

PM7_LUMO_Energy_ev -0.304

PM7_COSMO_Area_square_ang 342.09

PM7_COSMO_Volue_cubic_ang 386.14

PM7_Electron_Affinity_ev 0.304

PM7_Ionization_Energy_ev 8.827

PM7_Energy_Gap_ev 8.523

PM7_Global_Hardness_ev 4.2615

PM7_Global_Softness_ev 0.23465915757362432

PM7_Chemical_Potential_ev -4.5655

PM7_Electronigativity_ev 4.5655

PM7_Back_Donation_Energy_ev -1.065375

PM7_Electrophilicity_ev 2.445593130353162

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

SMILES c1cc(cc(c1C(C)(C)C)OCC(=O)Nc2ccc(cc2)O)F

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

InChI 1/C18H20FNO3/c1-18(2,3)15-9-4-12(19)10-16(15)23-11-17(22)20-13-5-7-14(21)8-6-13/h4-10,21H,11H2,1-3H3,(H,20,22)/f/h20H

InChI_3D 1S/C18H20FNO3/c1-18(2,3)15-9-4-12(19)10-16(15)23-11-17(22)20-13-5-7-14(21)8-6-13/h4-10,21H,11H2,1-3H3,(H,20,22)

AuxInfo 1/1/N:14,15,16,6,2,3,4,5,1,7,17,12,9,10,8,11,13,18,23,19,21,20,22/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s7d8;s6d7;;;;;s13;s8s14s15s16;s9s13;d13;s10;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s21;/rC:-.8675,.4975,0;4.982,3.1166,0;5.8473,1.6127,0;5.8533,3.6179,0;6.7186,2.1141,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9835,2.1165,0;6.726,3.1192,0;.8675,.4975,0;0,2.0104,0;4.1153,.6178,0;1,-1,0;0,-2,0;-1,-1,0;3.2485,.119,0;0,-1,0;4.1167,1.6178,0;4.9806,.1165,0;7.5927,3.6179,0;2.3818,-.3797,0;0,3.0104,0;-1.3001,.2469,0;4.549,3.3666,0;5.8459,1.1128,0;5.8525,4.1179,0;7.1505,1.8622,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;3.4979,-.3143,0;2.9992,.5524,0;3.6841,1.8684,0;7.5935,4.1179,0;

Duplicates CHEMBL5186541

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186541.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186541.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186541.sdf

Formula	C₁₈H₂₀FNO₃
MW	317.36
InChIKey	SFUXMNJWQAWKQW-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	44
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	3.38
logP	3.9193
PSA	58.56
MR	88.0187
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-132.42144
PM7_Total_Energy_ev	-4018.40689
PM7_Electronic_Energy_ev	-27996.32599
PM7_Dipole_Debye	3.276
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.827
PM7_LUMO_Energy_ev	-0.304
PM7_COSMO_Area_square_ang	342.09
PM7_COSMO_Volue_cubic_ang	386.14
PM7_Electron_Affinity_ev	0.304
PM7_Ionization_Energy_ev	8.827
PM7_Energy_Gap_ev	8.523
PM7_Global_Hardness_ev	4.2615
PM7_Global_Softness_ev	0.23465915757362432
PM7_Chemical_Potential_ev	-4.5655
PM7_Electronigativity_ev	4.5655
PM7_Back_Donation_Energy_ev	-1.065375
PM7_Electrophilicity_ev	2.445593130353162
OPENEYE_Name	2-(2-~{tert}-butyl-5-fluoro-phenoxy)-~{N}-(4-hydroxyphenyl)acetamide
SMILES	c1cc(cc(c1C(C)(C)C)OCC(=O)Nc2ccc(cc2)O)F
Canonical_SMILES	O=C(Nc1ccc(cc1)O)COc1cc(F)ccc1C(C)(C)C
InChI	1/C18H20FNO3/c1-18(2,3)15-9-4-12(19)10-16(15)23-11-17(22)20-13-5-7-14(21)8-6-13/h4-10,21H,11H2,1-3H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H20FNO3/c1-18(2,3)15-9-4-12(19)10-16(15)23-11-17(22)20-13-5-7-14(21)8-6-13/h4-10,21H,11H2,1-3H3,(H,20,22)
AuxInfo	1/1/N:14,15,16,6,2,3,4,5,1,7,17,12,9,10,8,11,13,18,23,19,21,20,22/E:(1,2,3)(5,6)(7,8)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHH/rB:;;d2;s3;d1;;s1;s2d3;s4d5;s7d8;s6d7;;;;;s13;s8s14s15s16;s9s13;d13;s10;s11s17;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s19;s21;/rC:-.8675,.4975,0;4.982,3.1166,0;5.8473,1.6127,0;5.8533,3.6179,0;6.7186,2.1141,0;-.8675,1.5027,0;.8675,1.5027,0;;4.9835,2.1165,0;6.726,3.1192,0;.8675,.4975,0;0,2.0104,0;4.1153,.6178,0;1,-1,0;0,-2,0;-1,-1,0;3.2485,.119,0;0,-1,0;4.1167,1.6178,0;4.9806,.1165,0;7.5927,3.6179,0;2.3818,-.3797,0;0,3.0104,0;-1.3001,.2469,0;4.549,3.3666,0;5.8459,1.1128,0;5.8525,4.1179,0;7.1505,1.8622,0;-1.3012,1.7514,0;1.3012,1.7514,0;1,-1.5,0;1,-.5,0;1.5,-1,0;-.5,-2,0;0,-2.5,0;.5,-2,0;-1,-1.5,0;-1,-.5,0;-1.5,-1,0;3.4979,-.3143,0;2.9992,.5524,0;3.6841,1.8684,0;7.5935,4.1179,0;
Duplicates	CHEMBL5186541
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186541.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186541.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005186500-0005186749/CHEMBL5186541.sdf