CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106855_t0 (7270)

Formula C₅H₅F₃O₂

MW 154.09

InChIKey SHXHPUAKLCCLDV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 0.51

logP 1.0969

PSA 34.14

MR 26.74

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -231.71442

PM7_Total_Energy_ev -2669.71216

PM7_Electronic_Energy_ev -10363.60791

PM7_Dipole_Debye 5.09102

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.921

PM7_LUMO_Energy_ev -0.889

PM7_COSMO_Area_square_ang 159.11

PM7_COSMO_Volue_cubic_ang 156.76

PM7_Electron_Affinity_ev 0.889

PM7_Ionization_Energy_ev 10.921

PM7_Energy_Gap_ev 10.032

PM7_Global_Hardness_ev 5.016

PM7_Global_Softness_ev 0.19936204146730463

PM7_Chemical_Potential_ev -5.905

PM7_Electronigativity_ev 5.905

PM7_Back_Donation_Energy_ev -1.254

PM7_Electrophilicity_ev 3.4757800039872406

OPENEYE_Name 1,1,1-trifluoropentane-2,4-dione

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

Canonical_SMILES O=C(C(F)(F)F)CC(=O)C

InChI 1/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3

InChI_3D 1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3

AuxInfo 1/0/N:3,4,1,2,5,8,9,10,6,7/E:(6,7,8)/rA:15nCCCCCOOFFFHHHHH/rB:;s1;s1s2;s2;d1;d2;s5;s5;s5;s3;s3;s3;s4;s4;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;-2,1.7321,0;1,0,0;-.5,2.5981,0;-2,.7321,0;-2,2.7321,0;-3,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;

Duplicates CHEMBL106855_t0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106855_t0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106855_t0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106855_t0.sdf

Formula	C₅H₅F₃O₂
MW	154.09
InChIKey	SHXHPUAKLCCLDV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	0.51
logP	1.0969
PSA	34.14
MR	26.74
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-231.71442
PM7_Total_Energy_ev	-2669.71216
PM7_Electronic_Energy_ev	-10363.60791
PM7_Dipole_Debye	5.09102
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.921
PM7_LUMO_Energy_ev	-0.889
PM7_COSMO_Area_square_ang	159.11
PM7_COSMO_Volue_cubic_ang	156.76
PM7_Electron_Affinity_ev	0.889
PM7_Ionization_Energy_ev	10.921
PM7_Energy_Gap_ev	10.032
PM7_Global_Hardness_ev	5.016
PM7_Global_Softness_ev	0.19936204146730463
PM7_Chemical_Potential_ev	-5.905
PM7_Electronigativity_ev	5.905
PM7_Back_Donation_Energy_ev	-1.254
PM7_Electrophilicity_ev	3.4757800039872406
OPENEYE_Name	1,1,1-trifluoropentane-2,4-dione
SMILES	C(=O)(C)CC(=O)C(F)(F)F
Canonical_SMILES	O=C(C(F)(F)F)CC(=O)C
InChI	1/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3
InChI_3D	1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2H2,1H3
AuxInfo	1/0/N:3,4,1,2,5,8,9,10,6,7/E:(6,7,8)/rA:15nCCCCCOOFFFHHHHH/rB:;s1;s1s2;s2;d1;d2;s5;s5;s5;s3;s3;s3;s4;s4;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,.866,0;-2,1.7321,0;1,0,0;-.5,2.5981,0;-2,.7321,0;-2,2.7321,0;-3,1.7321,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;-.933,.616,0;-.067,1.116,0;
Duplicates	CHEMBL106855_t0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106855_t0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106855_t0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106855_t0.sdf