CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108281_s0 (8846)

Formula C₁₈H₁₉FO₂

MW 286.35

InChIKey JFTSEFMQALEAKR-UYBDAZJANA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 21

Number_Rings 2

Number_Bonds 41

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.55

logP 4.8042

PSA 37.3

MR 82.7678

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -115.96836

PM7_Total_Energy_ev -3524.29221

PM7_Electronic_Energy_ev -24038.07692

PM7_Dipole_Debye 2.13529

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.219

PM7_LUMO_Energy_ev -0.493

PM7_COSMO_Area_square_ang 320.53

PM7_COSMO_Volue_cubic_ang 358.04

PM7_Electron_Affinity_ev 0.493

PM7_Ionization_Energy_ev 9.219

PM7_Energy_Gap_ev 8.726

PM7_Global_Hardness_ev 4.363

PM7_Global_Softness_ev 0.22920009168003666

PM7_Chemical_Potential_ev -4.856

PM7_Electronigativity_ev 4.856

PM7_Back_Donation_Energy_ev -1.09075

PM7_Electrophilicity_ev 2.7023534265413707

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

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

Canonical_SMILES OC(=O)[C@H](c1ccc(c(c1)F)c1cccc(c1)C(C)C)C

InChI 1/C18H19FO2/c1-11(2)13-5-4-6-15(9-13)16-8-7-14(10-17(16)19)12(3)18(20)21/h4-12H,1-3H3,(H,20,21)/f/h20H

InChI_3D 1S/C18H19FO2/c1-11(2)13-5-4-6-15(9-13)16-8-7-14(10-17(16)19)12(3)18(20)21/h4-12H,1-3H3,(H,20,21)/t12-/m0/s1

AuxInfo 1/1/N:15,16,14,1,4,2,5,3,6,7,18,17,10,11,8,9,12,13,21,19,20/E:(1,2)(20,21)/F:15,16,14,1,4,2,5,3,6,7,18,17,10,11,8,9,12,13,21,20,19/E:(1,2)/rA:40cCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3s8;d4s6;s5d7;s7d9;;;;;s11s13s14;s10s15s16;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:-.8675,.4975,0;;1.7284,-1.0089,0;-.8675,1.5027,0;2.5937,-1.5103,0;.8675,1.5027,0;3.4678,-.0114,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;3.4634,-1.0166,0;2.6025,.5001,0;5.8368,-2.4055,0;4.4687,-2.7635,0;-1,3.7604,0;1,3.7604,0;4.9738,-1.9004,0;0,3.7604,0;6.7058,-1.9106,0;5.831,-3.4055,0;2.6069,1.5001,0;-1.3001,.2469,0;0,-.5,0;1.2946,-1.2577,0;-1.3012,1.7514,0;2.5915,-2.0103,0;1.3012,1.7514,0;3.9026,.2354,0;4.9002,-3.016,0;4.0372,-2.511,0;4.2162,-3.1951,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;5.2263,-1.4689,0;0,4.2604,0;6.2625,-3.658,0;

Duplicates CHEMBL108281_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108281_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108281_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108281_s0.sdf

Formula	C₁₈H₁₉FO₂
MW	286.35
InChIKey	JFTSEFMQALEAKR-UYBDAZJANA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	21
Number_Rings	2
Number_Bonds	41
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.55
logP	4.8042
PSA	37.3
MR	82.7678
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-115.96836
PM7_Total_Energy_ev	-3524.29221
PM7_Electronic_Energy_ev	-24038.07692
PM7_Dipole_Debye	2.13529
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.219
PM7_LUMO_Energy_ev	-0.493
PM7_COSMO_Area_square_ang	320.53
PM7_COSMO_Volue_cubic_ang	358.04
PM7_Electron_Affinity_ev	0.493
PM7_Ionization_Energy_ev	9.219
PM7_Energy_Gap_ev	8.726
PM7_Global_Hardness_ev	4.363
PM7_Global_Softness_ev	0.22920009168003666
PM7_Chemical_Potential_ev	-4.856
PM7_Electronigativity_ev	4.856
PM7_Back_Donation_Energy_ev	-1.09075
PM7_Electrophilicity_ev	2.7023534265413707
OPENEYE_Name	(2~{S})-2-[3-fluoro-4-(3-isopropylphenyl)phenyl]propanoic acid
SMILES	c1cc(cc(c1)C(C)C)c2ccc(cc2F)C(C(=O)O)C
Canonical_SMILES	OC(=O)[C@H](c1ccc(c(c1)F)c1cccc(c1)C(C)C)C
InChI	1/C18H19FO2/c1-11(2)13-5-4-6-15(9-13)16-8-7-14(10-17(16)19)12(3)18(20)21/h4-12H,1-3H3,(H,20,21)/f/h20H
InChI_3D	1S/C18H19FO2/c1-11(2)13-5-4-6-15(9-13)16-8-7-14(10-17(16)19)12(3)18(20)21/h4-12H,1-3H3,(H,20,21)/t12-/m0/s1
AuxInfo	1/1/N:15,16,14,1,4,2,5,3,6,7,18,17,10,11,8,9,12,13,21,19,20/E:(1,2)(20,21)/F:15,16,14,1,4,2,5,3,6,7,18,17,10,11,8,9,12,13,21,20,19/E:(1,2)/rA:40cCCCCCCCCCCCCCCCCCCOOFHHHHHHHHHHHHHHHHHHH/rB:d1;;s1;d3;;;s2d6;s3s8;d4s6;s5d7;s7d9;;;;;s11s13s14;s10s15s16;d13;s13;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s18;s20;/rC:-.8675,.4975,0;;1.7284,-1.0089,0;-.8675,1.5027,0;2.5937,-1.5103,0;.8675,1.5027,0;3.4678,-.0114,0;.8675,.4975,0;1.7328,-.0038,0;0,2.0104,0;3.4634,-1.0166,0;2.6025,.5001,0;5.8368,-2.4055,0;4.4687,-2.7635,0;-1,3.7604,0;1,3.7604,0;4.9738,-1.9004,0;0,3.7604,0;6.7058,-1.9106,0;5.831,-3.4055,0;2.6069,1.5001,0;-1.3001,.2469,0;0,-.5,0;1.2946,-1.2577,0;-1.3012,1.7514,0;2.5915,-2.0103,0;1.3012,1.7514,0;3.9026,.2354,0;4.9002,-3.016,0;4.0372,-2.511,0;4.2162,-3.1951,0;-1,3.2604,0;-1,4.2604,0;-1.5,3.7604,0;1,4.2604,0;1,3.2604,0;1.5,3.7604,0;5.2263,-1.4689,0;0,4.2604,0;6.2625,-3.658,0;
Duplicates	CHEMBL108281_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108281_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108281_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108250-0000108499/CHEMBL108281_s0.sdf