CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5192501 (2534886)

Formula C₁₈H₂₀FNO₃

MW 317.36

InChIKey PXSMXWDYBKNYET-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 -128.21003

PM7_Total_Energy_ev -4018.15516

PM7_Electronic_Energy_ev -29622.35243

PM7_Dipole_Debye 3.65838

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.621

PM7_LUMO_Energy_ev -0.234

PM7_COSMO_Area_square_ang 326.94

PM7_COSMO_Volue_cubic_ang 383.99

PM7_Electron_Affinity_ev 0.234

PM7_Ionization_Energy_ev 8.621

PM7_Energy_Gap_ev 8.387

PM7_Global_Hardness_ev 4.1935

PM7_Global_Softness_ev 0.2384642899725766

PM7_Chemical_Potential_ev -4.4275

PM7_Electronigativity_ev 4.4275

PM7_Back_Donation_Energy_ev -1.048375

PM7_Electrophilicity_ev 2.3372786753308694

OPENEYE_Name 2-(2-~{tert}-butyl-6-fluoro-phenoxy)-~{N}-(4-hydroxyphenyl)acetamide

SMILES c1cc(c(c(c1)F)OCC(=O)Nc2ccc(cc2)O)C(C)(C)C

Canonical_SMILES O=C(Nc1ccc(cc1)O)COc1c(F)cccc1C(C)(C)C

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

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

AuxInfo 1/1/N:14,15,16,1,2,7,3,4,5,6,17,9,10,8,12,13,11,18,23,19,21,20,22/E:(1,2,3)(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;d7s11;;;;;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;;.6639,6.3758,0;2.3989,6.3707,0;.6669,7.381,0;2.4019,7.3759,0;-.8675,1.5027,0;.8675,.4975,0;1.5299,5.8758,0;1.5359,7.8862,0;.8675,1.5027,0;0,2.0104,0;2.3915,4.3732,0;2.2341,.8615,0;2.5981,-.505,0;1.2315,-.8691,0;2.3886,3.3732,0;1.7328,-.0038,0;1.527,4.8758,0;3.259,4.8707,0;1.5388,8.8862,0;2.3856,2.3732,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;.2305,6.1265,0;2.8308,6.1188,0;.2338,7.631,0;2.8363,7.6233,0;-1.3012,1.7514,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;2.8886,3.3717,0;1.8886,3.3747,0;1.0932,4.627,0;1.1065,9.1374,0;

Duplicates CHEMBL5192501

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192501.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192501.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192501.sdf

Formula	C₁₈H₂₀FNO₃
MW	317.36
InChIKey	PXSMXWDYBKNYET-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	-128.21003
PM7_Total_Energy_ev	-4018.15516
PM7_Electronic_Energy_ev	-29622.35243
PM7_Dipole_Debye	3.65838
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.621
PM7_LUMO_Energy_ev	-0.234
PM7_COSMO_Area_square_ang	326.94
PM7_COSMO_Volue_cubic_ang	383.99
PM7_Electron_Affinity_ev	0.234
PM7_Ionization_Energy_ev	8.621
PM7_Energy_Gap_ev	8.387
PM7_Global_Hardness_ev	4.1935
PM7_Global_Softness_ev	0.2384642899725766
PM7_Chemical_Potential_ev	-4.4275
PM7_Electronigativity_ev	4.4275
PM7_Back_Donation_Energy_ev	-1.048375
PM7_Electrophilicity_ev	2.3372786753308694
OPENEYE_Name	2-(2-~{tert}-butyl-6-fluoro-phenoxy)-~{N}-(4-hydroxyphenyl)acetamide
SMILES	c1cc(c(c(c1)F)OCC(=O)Nc2ccc(cc2)O)C(C)(C)C
Canonical_SMILES	O=C(Nc1ccc(cc1)O)COc1c(F)cccc1C(C)(C)C
InChI	1/C18H20FNO3/c1-18(2,3)14-5-4-6-15(19)17(14)23-11-16(22)20-12-7-9-13(21)10-8-12/h4-10,21H,11H2,1-3H3,(H,20,22)/f/h20H
InChI_3D	1S/C18H20FNO3/c1-18(2,3)14-5-4-6-15(19)17(14)23-11-16(22)20-12-7-9-13(21)10-8-12/h4-10,21H,11H2,1-3H3,(H,20,22)
AuxInfo	1/1/N:14,15,16,1,2,7,3,4,5,6,17,9,10,8,12,13,11,18,23,19,21,20,22/E:(1,2,3)(7,8)(9,10)/F:m/E:m/rA:43nCCCCCCCCCCCCCCCCCCNOOOFHHHHHHHHHHHHHHHHHHHH/rB:d1;;;d3;s4;s1;s2;s3d4;s5d6;d8;d7s11;;;;;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;;.6639,6.3758,0;2.3989,6.3707,0;.6669,7.381,0;2.4019,7.3759,0;-.8675,1.5027,0;.8675,.4975,0;1.5299,5.8758,0;1.5359,7.8862,0;.8675,1.5027,0;0,2.0104,0;2.3915,4.3732,0;2.2341,.8615,0;2.5981,-.505,0;1.2315,-.8691,0;2.3886,3.3732,0;1.7328,-.0038,0;1.527,4.8758,0;3.259,4.8707,0;1.5388,8.8862,0;2.3856,2.3732,0;0,3.0104,0;-1.3001,.2469,0;0,-.5,0;.2305,6.1265,0;2.8308,6.1188,0;.2338,7.631,0;2.8363,7.6233,0;-1.3012,1.7514,0;2.6667,.6109,0;1.8014,1.1122,0;2.4847,1.2942,0;2.8487,-.0724,0;2.3475,-.9377,0;3.0307,-.7556,0;1.6642,-1.1197,0;.9809,-1.3017,0;.7989,-.6184,0;2.8886,3.3717,0;1.8886,3.3747,0;1.0932,4.627,0;1.1065,9.1374,0;
Duplicates	CHEMBL5192501
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192501.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192501.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005192500-0005192749/CHEMBL5192501.sdf