CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109584 (10307)

Formula C₁₃H₉F₃O₄

MW 286.21

InChIKey JZIHZYKJBICBNF-HCKMINDGNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 20

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.59

logP 2.5744

PSA 63.6

MR 61.0338

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.86725

PM7_Total_Energy_ev -4295.76025

PM7_Electronic_Energy_ev -24673.37698

PM7_Dipole_Debye 4.70067

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.258

PM7_LUMO_Energy_ev -1.167

PM7_COSMO_Area_square_ang 269.94

PM7_COSMO_Volue_cubic_ang 295.09

PM7_Electron_Affinity_ev 1.167

PM7_Ionization_Energy_ev 10.258

PM7_Energy_Gap_ev 9.091

PM7_Global_Hardness_ev 4.5455

PM7_Global_Softness_ev 0.21999780002199978

PM7_Chemical_Potential_ev -5.7125

PM7_Electronigativity_ev 5.7125

PM7_Back_Donation_Energy_ev -1.136375

PM7_Electrophilicity_ev 3.5895562919370807

OPENEYE_Name 2-(2,3,4-trifluorophenoxy)carbonylcyclopentene-1-carboxylic acid

SMILES c1cc(c(c(c1OC(=O)C2=C(CCC2)C(=O)O)F)F)F

Canonical_SMILES O=C(C1=C(CCC1)C(=O)O)Oc1ccc(c(c1F)F)F

InChI 1/C13H9F3O4/c14-8-4-5-9(11(16)10(8)15)20-13(19)7-3-1-2-6(7)12(17)18/h4-5H,1-3H2,(H,17,18)/f/h17H

InChI_3D 1S/C13H9F3O4/c14-8-4-5-9(11(16)10(8)15)20-13(19)7-3-1-2-6(7)12(17)18/h4-5H,1-3H2,(H,17,18)

AuxInfo 1/1/N:13,11,12,2,1,7,8,4,3,6,5,9,10,18,20,19,14,16,15,17/E:(17,18)/F:13,11,12,2,1,7,8,4,3,6,5,9,10,18,20,19,16,14,15,17/rA:29nCCCCCCCCCCCCCOOOOFFFHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s7;s8;s11s12;d9;d10;s9;s3s10;s4;s5;s6;s1;s2;s11;s11;s12;s12;s13;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.5694,-1.0022,0;3.4648,-.0063,0;2.8254,-1.6704,0;2.5995,.495,0;4.5486,-1.2128,0;4.3795,.3979,0;5.0513,-.3432,0;1.8747,-1.3602,0;2.601,1.495,0;3.0321,-2.6488,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;5.0052,-1.4167,0;4.3933,-1.6881,0;4.1299,.8311,0;4.7837,.6924,0;5.3851,.0291,0;5.456,-.6368,0;2.6601,-2.9829,0;

Duplicates CHEMBL109584

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109584.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109584.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109584.sdf

Formula	C₁₃H₉F₃O₄
MW	286.21
InChIKey	JZIHZYKJBICBNF-HCKMINDGNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	20
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.59
logP	2.5744
PSA	63.6
MR	61.0338
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.86725
PM7_Total_Energy_ev	-4295.76025
PM7_Electronic_Energy_ev	-24673.37698
PM7_Dipole_Debye	4.70067
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.258
PM7_LUMO_Energy_ev	-1.167
PM7_COSMO_Area_square_ang	269.94
PM7_COSMO_Volue_cubic_ang	295.09
PM7_Electron_Affinity_ev	1.167
PM7_Ionization_Energy_ev	10.258
PM7_Energy_Gap_ev	9.091
PM7_Global_Hardness_ev	4.5455
PM7_Global_Softness_ev	0.21999780002199978
PM7_Chemical_Potential_ev	-5.7125
PM7_Electronigativity_ev	5.7125
PM7_Back_Donation_Energy_ev	-1.136375
PM7_Electrophilicity_ev	3.5895562919370807
OPENEYE_Name	2-(2,3,4-trifluorophenoxy)carbonylcyclopentene-1-carboxylic acid
SMILES	c1cc(c(c(c1OC(=O)C2=C(CCC2)C(=O)O)F)F)F
Canonical_SMILES	O=C(C1=C(CCC1)C(=O)O)Oc1ccc(c(c1F)F)F
InChI	1/C13H9F3O4/c14-8-4-5-9(11(16)10(8)15)20-13(19)7-3-1-2-6(7)12(17)18/h4-5H,1-3H2,(H,17,18)/f/h17H
InChI_3D	1S/C13H9F3O4/c14-8-4-5-9(11(16)10(8)15)20-13(19)7-3-1-2-6(7)12(17)18/h4-5H,1-3H2,(H,17,18)
AuxInfo	1/1/N:13,11,12,2,1,7,8,4,3,6,5,9,10,18,20,19,14,16,15,17/E:(17,18)/F:13,11,12,2,1,7,8,4,3,6,5,9,10,18,20,19,16,14,15,17/rA:29nCCCCCCCCCCCCCOOOOFFFHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;d7;s7;s8;s7;s8;s11s12;d9;d10;s9;s3s10;s4;s5;s6;s1;s2;s11;s11;s12;s12;s13;s13;s16;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;3.5694,-1.0022,0;3.4648,-.0063,0;2.8254,-1.6704,0;2.5995,.495,0;4.5486,-1.2128,0;4.3795,.3979,0;5.0513,-.3432,0;1.8747,-1.3602,0;2.601,1.495,0;3.0321,-2.6488,0;1.7328,-.0038,0;-1.735,2.0001,0;1.735,2.0001,0;0,3.0104,0;0,-.5,0;-1.3001,.2469,0;5.0052,-1.4167,0;4.3933,-1.6881,0;4.1299,.8311,0;4.7837,.6924,0;5.3851,.0291,0;5.456,-.6368,0;2.6601,-2.9829,0;
Duplicates	CHEMBL109584
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109584.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109584.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109584.sdf