CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107187_t1 (7645)

Formula C₅H₅F₃O₃

MW 170.09

InChIKey FPKPXWNDKNKZPT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

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 0.99

logP 1.1636

PSA 46.53

MR 28.7228

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -270.4044

PM7_Total_Energy_ev -2964.78774

PM7_Electronic_Energy_ev -11749.91062

PM7_Dipole_Debye 3.16906

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.947

PM7_LUMO_Energy_ev -1.217

PM7_COSMO_Area_square_ang 172.2

PM7_COSMO_Volue_cubic_ang 164.51

PM7_Electron_Affinity_ev 1.217

PM7_Ionization_Energy_ev 10.947

PM7_Energy_Gap_ev 9.73

PM7_Global_Hardness_ev 4.865

PM7_Global_Softness_ev 0.20554984583761562

PM7_Chemical_Potential_ev -6.082

PM7_Electronigativity_ev 6.082

PM7_Back_Donation_Energy_ev -1.21625

PM7_Electrophilicity_ev 3.8017188078108943

OPENEYE_Name methyl (~{Z})-4,4,4-trifluoro-3-hydroxy-but-2-enoate

SMILES C(=CC(=O)OC)(C(F)(F)F)O

Canonical_SMILES COC(=O)/C=C(/C(F)(F)F)O

InChI 1/C5H5F3O3/c1-11-4(10)2-3(9)5(6,7)8/h2,9H,1H3

InChI_3D 1S/C5H5F3O3/c1-11-4(10)2-3(9)5(6,7)8/h2,9H,1H3/b3-2-

AuxInfo 1/0/N:3,4,1,2,5,9,10,11,6,7,8/E:(6,7,8)/rA:16nCCCCCOOOFFFHHHHH/rB:;;w1s2;s1;s1;d2;s2s3;s5;s5;s5;s3;s3;s3;s4;s6;/rC:;1.5,.866,0;3,1.7321,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;2.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;2.567,1.9821,0;3.433,1.4821,0;3.25,2.1651,0;1.25,-.433,0;-.25,1.299,0;

Duplicates CHEMBL107187_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107187_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107187_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107187_t1.sdf

Formula	C₅H₅F₃O₃
MW	170.09
InChIKey	FPKPXWNDKNKZPT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
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	0.99
logP	1.1636
PSA	46.53
MR	28.7228
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-270.4044
PM7_Total_Energy_ev	-2964.78774
PM7_Electronic_Energy_ev	-11749.91062
PM7_Dipole_Debye	3.16906
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.947
PM7_LUMO_Energy_ev	-1.217
PM7_COSMO_Area_square_ang	172.2
PM7_COSMO_Volue_cubic_ang	164.51
PM7_Electron_Affinity_ev	1.217
PM7_Ionization_Energy_ev	10.947
PM7_Energy_Gap_ev	9.73
PM7_Global_Hardness_ev	4.865
PM7_Global_Softness_ev	0.20554984583761562
PM7_Chemical_Potential_ev	-6.082
PM7_Electronigativity_ev	6.082
PM7_Back_Donation_Energy_ev	-1.21625
PM7_Electrophilicity_ev	3.8017188078108943
OPENEYE_Name	methyl (~{Z})-4,4,4-trifluoro-3-hydroxy-but-2-enoate
SMILES	C(=CC(=O)OC)(C(F)(F)F)O
Canonical_SMILES	COC(=O)/C=C(/C(F)(F)F)O
InChI	1/C5H5F3O3/c1-11-4(10)2-3(9)5(6,7)8/h2,9H,1H3
InChI_3D	1S/C5H5F3O3/c1-11-4(10)2-3(9)5(6,7)8/h2,9H,1H3/b3-2-
AuxInfo	1/0/N:3,4,1,2,5,9,10,11,6,7,8/E:(6,7,8)/rA:16nCCCCCOOOFFFHHHHH/rB:;;w1s2;s1;s1;d2;s2s3;s5;s5;s5;s3;s3;s3;s4;s6;/rC:;1.5,.866,0;3,1.7321,0;1,0,0;-.5,-.866,0;-.5,.866,0;1,1.7321,0;2.5,.866,0;.366,-1.366,0;-1.366,-.366,0;-1,-1.7321,0;2.567,1.9821,0;3.433,1.4821,0;3.25,2.1651,0;1.25,-.433,0;-.25,1.299,0;
Duplicates	CHEMBL107187_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107187_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107187_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107187_t1.sdf