CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104836_s0 (5036)

Formula C₁₀H₉F₃O₂

MW 218.18

InChIKey YZAROGYWBITELL-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 24

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.65

logP 1.7214

PSA 37.3

MR 47.3818

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -215.28526

PM7_Total_Energy_ev -3337.68702

PM7_Electronic_Energy_ev -17071.05491

PM7_Dipole_Debye 3.12156

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.076

PM7_LUMO_Energy_ev -0.489

PM7_COSMO_Area_square_ang 216.77

PM7_COSMO_Volue_cubic_ang 236.94

PM7_Electron_Affinity_ev 0.489

PM7_Ionization_Energy_ev 10.076

PM7_Energy_Gap_ev 9.587

PM7_Global_Hardness_ev 4.7935

PM7_Global_Softness_ev 0.20861583394179617

PM7_Chemical_Potential_ev -5.2825

PM7_Electronigativity_ev 5.2825

PM7_Back_Donation_Energy_ev -1.198375

PM7_Electrophilicity_ev 2.910692213413998

OPENEYE_Name (3~{R})-4,4,4-trifluoro-3-hydroxy-1-phenyl-butan-2-one

SMILES c1ccc(cc1)CC(=O)C(C(F)(F)F)O

Canonical_SMILES O[C@@H](C(F)(F)F)C(=O)Cc1ccccc1

InChI 1/C10H9F3O2/c11-10(12,13)9(15)8(14)6-7-4-2-1-3-5-7/h1-5,9,15H,6H2

InChI_3D 1S/C10H9F3O2/c11-10(12,13)9(15)8(14)6-7-4-2-1-3-5-7/h1-5,9,15H,6H2/t9-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,8,6,7,9,10,13,14,15,11,12/E:(2,3)(4,5)(11,12,13)/rA:24cCCCCCCCCCCOOFFFHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7;s9;d7;s9;s10;s10;s10;s1;s2;s3;s4;s5;s8;s8;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;.866,4.5104,0;-.366,5.3764,0;-1.2321,5.8764,0;-2.2321,4.1444,0;-2.5981,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-1.116,4.0774,0;.134,5.3764,0;

Duplicates CHEMBL104836_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104836_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104836_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104836_s0.sdf

Formula	C₁₀H₉F₃O₂
MW	218.18
InChIKey	YZAROGYWBITELL-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	24
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.65
logP	1.7214
PSA	37.3
MR	47.3818
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-215.28526
PM7_Total_Energy_ev	-3337.68702
PM7_Electronic_Energy_ev	-17071.05491
PM7_Dipole_Debye	3.12156
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.076
PM7_LUMO_Energy_ev	-0.489
PM7_COSMO_Area_square_ang	216.77
PM7_COSMO_Volue_cubic_ang	236.94
PM7_Electron_Affinity_ev	0.489
PM7_Ionization_Energy_ev	10.076
PM7_Energy_Gap_ev	9.587
PM7_Global_Hardness_ev	4.7935
PM7_Global_Softness_ev	0.20861583394179617
PM7_Chemical_Potential_ev	-5.2825
PM7_Electronigativity_ev	5.2825
PM7_Back_Donation_Energy_ev	-1.198375
PM7_Electrophilicity_ev	2.910692213413998
OPENEYE_Name	(3~{R})-4,4,4-trifluoro-3-hydroxy-1-phenyl-butan-2-one
SMILES	c1ccc(cc1)CC(=O)C(C(F)(F)F)O
Canonical_SMILES	O[C@@H](C(F)(F)F)C(=O)Cc1ccccc1
InChI	1/C10H9F3O2/c11-10(12,13)9(15)8(14)6-7-4-2-1-3-5-7/h1-5,9,15H,6H2
InChI_3D	1S/C10H9F3O2/c11-10(12,13)9(15)8(14)6-7-4-2-1-3-5-7/h1-5,9,15H,6H2/t9-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,8,6,7,9,10,13,14,15,11,12/E:(2,3)(4,5)(11,12,13)/rA:24cCCCCCCCCCCOOFFFHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s6s7;s7;s9;d7;s9;s10;s10;s10;s1;s2;s3;s4;s5;s8;s8;s9;s12;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,4.0104,0;0,3.0104,0;-.866,4.5104,0;-1.7321,5.0104,0;.866,4.5104,0;-.366,5.3764,0;-1.2321,5.8764,0;-2.2321,4.1444,0;-2.5981,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.5,3.0104,0;.5,3.0104,0;-1.116,4.0774,0;.134,5.3764,0;
Duplicates	CHEMBL104836_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104836_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104836_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104836_s0.sdf