CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104009_s0 (4127)

Formula C₁₇H₁₇FO₃

MW 288.32

InChIKey VFQGGPSTVKFAKV-LILDFLRNNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 38

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 39

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.73

logP 4.0795

PSA 46.53

MR 79.4868

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -142.68728

PM7_Total_Energy_ev -3669.23056

PM7_Electronic_Energy_ev -24083.39789

PM7_Dipole_Debye 2.30696

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.917

PM7_LUMO_Energy_ev -0.577

PM7_COSMO_Area_square_ang 317.05

PM7_COSMO_Volue_cubic_ang 343.87

PM7_Electron_Affinity_ev 0.577

PM7_Ionization_Energy_ev 8.917

PM7_Energy_Gap_ev 8.34

PM7_Global_Hardness_ev 4.17

PM7_Global_Softness_ev 0.23980815347721823

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -1.0425

PM7_Electrophilicity_ev 2.7019195443645083

OPENEYE_Name (2~{S})-2-[4-(3-ethoxyphenyl)-3-fluoro-phenyl]propanoic acid

SMILES c1cc(cc(c1)OCC)c2ccc(cc2F)C(C(=O)O)C

Canonical_SMILES CCOc1cccc(c1)c1ccc(cc1F)[C@@H](C(=O)O)C

InChI 1/C17H17FO3/c1-3-21-14-6-4-5-13(9-14)15-8-7-12(10-16(15)18)11(2)17(19)20/h4-11H,3H2,1-2H3,(H,19,20)/f/h19H

InChI_3D 1S/C17H17FO3/c1-3-21-14-6-4-5-13(9-14)15-8-7-12(10-16(15)18)11(2)17(19)20/h4-11H,3H2,1-2H3,(H,19,20)/t11-/m0/s1

AuxInfo 1/1/N:14,15,16,1,2,5,4,3,6,7,17,10,8,11,9,12,13,21,18,19,20/E:(19,20)/F:14,15,16,1,2,5,4,3,6,7,17,10,8,11,9,12,13,21,19,18,20/rA:38cCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s3s8;s4d7;d5s6;s7d9;;;;s14;s10s13s15;d13;s13;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:-.8675,.4975,0;;1.7284,-1.0089,0;2.5937,-1.5103,0;-.8675,1.5027,0;.8675,1.5027,0;3.4678,-.0114,0;.8675,.4975,0;1.7328,-.0038,0;3.4634,-1.0166,0;0,2.0104,0;2.6025,.5001,0;5.8368,-2.4055,0;-1.7321,4.0104,0;4.4687,-2.7635,0;-.866,3.5104,0;4.9738,-1.9004,0;6.7058,-1.9106,0;5.831,-3.4055,0;0,3.0104,0;2.6069,1.5001,0;-1.3001,.2469,0;0,-.5,0;1.2946,-1.2577,0;2.5915,-2.0103,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9026,.2354,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;4.9002,-3.016,0;4.0372,-2.511,0;4.2162,-3.1951,0;-.616,3.9434,0;-1.116,3.0774,0;5.2263,-1.4689,0;6.2625,-3.658,0;

Duplicates CHEMBL104009_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104009_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104009_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104009_s0.sdf

Formula	C₁₇H₁₇FO₃
MW	288.32
InChIKey	VFQGGPSTVKFAKV-LILDFLRNNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	38
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	39
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.73
logP	4.0795
PSA	46.53
MR	79.4868
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-142.68728
PM7_Total_Energy_ev	-3669.23056
PM7_Electronic_Energy_ev	-24083.39789
PM7_Dipole_Debye	2.30696
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.917
PM7_LUMO_Energy_ev	-0.577
PM7_COSMO_Area_square_ang	317.05
PM7_COSMO_Volue_cubic_ang	343.87
PM7_Electron_Affinity_ev	0.577
PM7_Ionization_Energy_ev	8.917
PM7_Energy_Gap_ev	8.34
PM7_Global_Hardness_ev	4.17
PM7_Global_Softness_ev	0.23980815347721823
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-1.0425
PM7_Electrophilicity_ev	2.7019195443645083
OPENEYE_Name	(2~{S})-2-[4-(3-ethoxyphenyl)-3-fluoro-phenyl]propanoic acid
SMILES	c1cc(cc(c1)OCC)c2ccc(cc2F)C(C(=O)O)C
Canonical_SMILES	CCOc1cccc(c1)c1ccc(cc1F)[C@@H](C(=O)O)C
InChI	1/C17H17FO3/c1-3-21-14-6-4-5-13(9-14)15-8-7-12(10-16(15)18)11(2)17(19)20/h4-11H,3H2,1-2H3,(H,19,20)/f/h19H
InChI_3D	1S/C17H17FO3/c1-3-21-14-6-4-5-13(9-14)15-8-7-12(10-16(15)18)11(2)17(19)20/h4-11H,3H2,1-2H3,(H,19,20)/t11-/m0/s1
AuxInfo	1/1/N:14,15,16,1,2,5,4,3,6,7,17,10,8,11,9,12,13,21,18,19,20/E:(19,20)/F:14,15,16,1,2,5,4,3,6,7,17,10,8,11,9,12,13,21,19,18,20/rA:38cCCCCCCCCCCCCCCCCCOOOFHHHHHHHHHHHHHHHHH/rB:d1;;d3;s1;;;s2d6;s3s8;s4d7;d5s6;s7d9;;;;s14;s10s13s15;d13;s13;s11s16;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s17;s19;/rC:-.8675,.4975,0;;1.7284,-1.0089,0;2.5937,-1.5103,0;-.8675,1.5027,0;.8675,1.5027,0;3.4678,-.0114,0;.8675,.4975,0;1.7328,-.0038,0;3.4634,-1.0166,0;0,2.0104,0;2.6025,.5001,0;5.8368,-2.4055,0;-1.7321,4.0104,0;4.4687,-2.7635,0;-.866,3.5104,0;4.9738,-1.9004,0;6.7058,-1.9106,0;5.831,-3.4055,0;0,3.0104,0;2.6069,1.5001,0;-1.3001,.2469,0;0,-.5,0;1.2946,-1.2577,0;2.5915,-2.0103,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.9026,.2354,0;-1.9821,3.5774,0;-2.1651,4.2604,0;-1.4821,4.4434,0;4.9002,-3.016,0;4.0372,-2.511,0;4.2162,-3.1951,0;-.616,3.9434,0;-1.116,3.0774,0;5.2263,-1.4689,0;6.2625,-3.658,0;
Duplicates	CHEMBL104009_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104009_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104009_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104009_s0.sdf