CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL5189326 (2531391)

Formula C₁₅H₁₄FNO₂

MW 259.28

InChIKey HDLQZPVIGSEDFJ-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 34

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.96

logP 3.0885

PSA 38.33

MR 71.6917

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -84.45999

PM7_Total_Energy_ev -3273.64077

PM7_Electronic_Energy_ev -20051.36851

PM7_Dipole_Debye 6.88467

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.161

PM7_LUMO_Energy_ev -0.258

PM7_COSMO_Area_square_ang 289.7

PM7_COSMO_Volue_cubic_ang 308.28

PM7_Electron_Affinity_ev 0.258

PM7_Ionization_Energy_ev 9.161

PM7_Energy_Gap_ev 8.903

PM7_Global_Hardness_ev 4.4515

PM7_Global_Softness_ev 0.2246433786364147

PM7_Chemical_Potential_ev -4.7095

PM7_Electronigativity_ev 4.7095

PM7_Back_Donation_Energy_ev -1.112875

PM7_Electrophilicity_ev 2.491226580927777

OPENEYE_Name ~{N}-(3-fluorophenyl)-2-(4-methoxyphenyl)acetamide

SMILES c1cc(cc(c1)F)NC(=O)Cc2ccc(cc2)OC

Canonical_SMILES COc1ccc(cc1)CC(=O)Nc1cccc(c1)F

InChI 1/C15H14FNO2/c1-19-14-7-5-11(6-8-14)9-15(18)17-13-4-2-3-12(16)10-13/h2-8,10H,9H2,1H3,(H,17,18)/f/h17H

InChI_3D 1S/C15H14FNO2/c1-19-14-7-5-11(6-8-14)9-15(18)17-13-4-2-3-12(16)10-13/h2-8,10H,9H2,1H3,(H,17,18)

AuxInfo 1/1/N:14,1,7,4,2,3,5,6,15,8,9,12,10,11,13,19,16,17,18/E:(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;;;s9s13;s10s13;d13;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;3.4576,-3.0063,0;4.3273,-1.505,0;;4.3274,-3.5101,0;5.1971,-2.0089,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;5.2015,-3.014,0;0,2.0104,0;1.7313,-1.0038,0;6.0654,-4.5152,0;2.5966,-1.505,0;1.7328,-.0038,0;.8646,-1.5025,0;6.0668,-3.5152,0;0,3.0104,0;-1.3001,.2469,0;3.0239,-3.255,0;4.3273,-1.005,0;0,-.5,0;4.3252,-4.0101,0;5.6297,-1.7582,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5654,-4.5145,0;6.5654,-4.516,0;6.0647,-5.0152,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.1662,.2456,0;

Duplicates CHEMBL5189326

mol2_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189326.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189326.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189326.sdf

Formula	C₁₅H₁₄FNO₂
MW	259.28
InChIKey	HDLQZPVIGSEDFJ-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	34
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.96
logP	3.0885
PSA	38.33
MR	71.6917
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-84.45999
PM7_Total_Energy_ev	-3273.64077
PM7_Electronic_Energy_ev	-20051.36851
PM7_Dipole_Debye	6.88467
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.161
PM7_LUMO_Energy_ev	-0.258
PM7_COSMO_Area_square_ang	289.7
PM7_COSMO_Volue_cubic_ang	308.28
PM7_Electron_Affinity_ev	0.258
PM7_Ionization_Energy_ev	9.161
PM7_Energy_Gap_ev	8.903
PM7_Global_Hardness_ev	4.4515
PM7_Global_Softness_ev	0.2246433786364147
PM7_Chemical_Potential_ev	-4.7095
PM7_Electronigativity_ev	4.7095
PM7_Back_Donation_Energy_ev	-1.112875
PM7_Electrophilicity_ev	2.491226580927777
OPENEYE_Name	~{N}-(3-fluorophenyl)-2-(4-methoxyphenyl)acetamide
SMILES	c1cc(cc(c1)F)NC(=O)Cc2ccc(cc2)OC
Canonical_SMILES	COc1ccc(cc1)CC(=O)Nc1cccc(c1)F
InChI	1/C15H14FNO2/c1-19-14-7-5-11(6-8-14)9-15(18)17-13-4-2-3-12(16)10-13/h2-8,10H,9H2,1H3,(H,17,18)/f/h17H
InChI_3D	1S/C15H14FNO2/c1-19-14-7-5-11(6-8-14)9-15(18)17-13-4-2-3-12(16)10-13/h2-8,10H,9H2,1H3,(H,17,18)
AuxInfo	1/1/N:14,1,7,4,2,3,5,6,15,8,9,12,10,11,13,19,16,17,18/E:(5,6)(7,8)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCNOOFHHHHHHHHHHHHHH/rB:;;d1;d2;s3;s1;;s2d3;s4d8;s5d6;d7s8;;;s9s13;s10s13;d13;s11s14;s12;s1;s2;s3;s4;s5;s6;s7;s8;s14;s14;s14;s15;s15;s16;/rC:-.8675,.4975,0;3.4576,-3.0063,0;4.3273,-1.505,0;;4.3274,-3.5101,0;5.1971,-2.0089,0;-.8675,1.5027,0;.8675,1.5027,0;3.4619,-2.0063,0;.8675,.4975,0;5.2015,-3.014,0;0,2.0104,0;1.7313,-1.0038,0;6.0654,-4.5152,0;2.5966,-1.505,0;1.7328,-.0038,0;.8646,-1.5025,0;6.0668,-3.5152,0;0,3.0104,0;-1.3001,.2469,0;3.0239,-3.255,0;4.3273,-1.005,0;0,-.5,0;4.3252,-4.0101,0;5.6297,-1.7582,0;-1.3012,1.7514,0;1.3012,1.7514,0;5.5654,-4.5145,0;6.5654,-4.516,0;6.0647,-5.0152,0;2.8473,-1.0724,0;2.346,-1.9377,0;2.1662,.2456,0;
Duplicates	CHEMBL5189326
mol2_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189326.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189326.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0005150000-0005199999/Compound-0005189250-0005189499/CHEMBL5189326.sdf