CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106855_t1 (7271)

Formula C₅H₅F₃O₂

MW 154.09

InChIKey GEGQNWRDBRXWDX-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 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 1.1

logP 1.5796

PSA 37.3

MR 27.6378

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -233.12554

PM7_Total_Energy_ev -2669.67111

PM7_Electronic_Energy_ev -10110.11038

PM7_Dipole_Debye 3.79845

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.618

PM7_LUMO_Energy_ev -1.106

PM7_COSMO_Area_square_ang 163.31

PM7_COSMO_Volue_cubic_ang 155.66

PM7_Electron_Affinity_ev 1.106

PM7_Ionization_Energy_ev 10.618

PM7_Energy_Gap_ev 9.512

PM7_Global_Hardness_ev 4.756

PM7_Global_Softness_ev 0.21026072329688814

PM7_Chemical_Potential_ev -5.862

PM7_Electronigativity_ev 5.862

PM7_Back_Donation_Energy_ev -1.189

PM7_Electrophilicity_ev 3.6125992430613962

OPENEYE_Name (~{Z})-1,1,1-trifluoro-4-hydroxy-pent-3-en-2-one

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

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

InChI 1/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2,9H,1H3

InChI_3D 1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2,9H,1H3/b3-2-

AuxInfo 1/0/N:3,4,1,2,5,8,9,10,6,7/E:(6,7,8)/rA:15nCCCCCOOFFFHHHHH/rB:;s1;w1s2;s2;s1;d2;s5;s5;s5;s3;s3;s3;s4;s6;/rC:;1.5,-.866,0;-.5,-.866,0;1,0,0;2.5,-.866,0;-.5,.866,0;1,-1.7321,0;2.5,.134,0;2.5,-1.866,0;3.5,-.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.25,.433,0;-.25,1.299,0;

Duplicates CHEMBL106855_t1

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106855_t1.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106855_t1.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106855_t1.sdf

Formula	C₅H₅F₃O₂
MW	154.09
InChIKey	GEGQNWRDBRXWDX-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	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	1.1
logP	1.5796
PSA	37.3
MR	27.6378
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-233.12554
PM7_Total_Energy_ev	-2669.67111
PM7_Electronic_Energy_ev	-10110.11038
PM7_Dipole_Debye	3.79845
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.618
PM7_LUMO_Energy_ev	-1.106
PM7_COSMO_Area_square_ang	163.31
PM7_COSMO_Volue_cubic_ang	155.66
PM7_Electron_Affinity_ev	1.106
PM7_Ionization_Energy_ev	10.618
PM7_Energy_Gap_ev	9.512
PM7_Global_Hardness_ev	4.756
PM7_Global_Softness_ev	0.21026072329688814
PM7_Chemical_Potential_ev	-5.862
PM7_Electronigativity_ev	5.862
PM7_Back_Donation_Energy_ev	-1.189
PM7_Electrophilicity_ev	3.6125992430613962
OPENEYE_Name	(~{Z})-1,1,1-trifluoro-4-hydroxy-pent-3-en-2-one
SMILES	C(=CC(=O)C(F)(F)F)(C)O
Canonical_SMILES	O=C(C(F)(F)F)/C=C(O)/C
InChI	1/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2,9H,1H3
InChI_3D	1S/C5H5F3O2/c1-3(9)2-4(10)5(6,7)8/h2,9H,1H3/b3-2-
AuxInfo	1/0/N:3,4,1,2,5,8,9,10,6,7/E:(6,7,8)/rA:15nCCCCCOOFFFHHHHH/rB:;s1;w1s2;s2;s1;d2;s5;s5;s5;s3;s3;s3;s4;s6;/rC:;1.5,-.866,0;-.5,-.866,0;1,0,0;2.5,-.866,0;-.5,.866,0;1,-1.7321,0;2.5,.134,0;2.5,-1.866,0;3.5,-.866,0;-.067,-1.116,0;-.933,-.616,0;-.75,-1.299,0;1.25,.433,0;-.25,1.299,0;
Duplicates	CHEMBL106855_t1
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106855_t1.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106855_t1.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106750-0000106999/CHEMBL106855_t1.sdf