CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107124_s0 (7572)

Formula C₁₀H₉F₃O₂

MW 218.18

InChIKey LGRAOIBBJUNFDG-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 1.99

logP 2.1826

PSA 37.3

MR 47.6033

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.79179

PM7_Total_Energy_ev -3337.80358

PM7_Electronic_Energy_ev -16446.06693

PM7_Dipole_Debye 5.1305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.437

PM7_LUMO_Energy_ev -1.088

PM7_COSMO_Area_square_ang 224.23

PM7_COSMO_Volue_cubic_ang 234.25

PM7_Electron_Affinity_ev 1.088

PM7_Ionization_Energy_ev 10.437

PM7_Energy_Gap_ev 9.349

PM7_Global_Hardness_ev 4.6745

PM7_Global_Softness_ev 0.21392662316825328

PM7_Chemical_Potential_ev -5.7625

PM7_Electronigativity_ev 5.7625

PM7_Back_Donation_Energy_ev -1.168625

PM7_Electrophilicity_ev 3.5518671783078406

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

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

Canonical_SMILES O[C@@H](C(F)(F)F)CC(=O)c1ccccc1

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

InChI_3D 1S/C10H9F3O2/c11-10(12,13)9(15)6-8(14)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;s6;s7;s8;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;0,3.0104,0;-.866,3.5104,0;-1.7321,4.0104,0;-2.5981,4.5104,0;.866,3.5104,0;-2.2321,3.1444,0;-3.0981,3.6444,0;-2.0981,5.3764,0;-3.4641,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.4821,4.4434,0;-1.9821,2.7114,0;

Duplicates CHEMBL107124_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107124_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107124_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107124_s0.sdf

Formula	C₁₀H₉F₃O₂
MW	218.18
InChIKey	LGRAOIBBJUNFDG-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	1.99
logP	2.1826
PSA	37.3
MR	47.6033
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.79179
PM7_Total_Energy_ev	-3337.80358
PM7_Electronic_Energy_ev	-16446.06693
PM7_Dipole_Debye	5.1305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.437
PM7_LUMO_Energy_ev	-1.088
PM7_COSMO_Area_square_ang	224.23
PM7_COSMO_Volue_cubic_ang	234.25
PM7_Electron_Affinity_ev	1.088
PM7_Ionization_Energy_ev	10.437
PM7_Energy_Gap_ev	9.349
PM7_Global_Hardness_ev	4.6745
PM7_Global_Softness_ev	0.21392662316825328
PM7_Chemical_Potential_ev	-5.7625
PM7_Electronigativity_ev	5.7625
PM7_Back_Donation_Energy_ev	-1.168625
PM7_Electrophilicity_ev	3.5518671783078406
OPENEYE_Name	(3~{R})-4,4,4-trifluoro-3-hydroxy-1-phenyl-butan-1-one
SMILES	c1ccc(cc1)C(=O)CC(C(F)(F)F)O
Canonical_SMILES	O[C@@H](C(F)(F)F)CC(=O)c1ccccc1
InChI	1/C10H9F3O2/c11-10(12,13)9(15)6-8(14)7-4-2-1-3-5-7/h1-5,9,15H,6H2
InChI_3D	1S/C10H9F3O2/c11-10(12,13)9(15)6-8(14)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;s6;s7;s8;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;0,3.0104,0;-.866,3.5104,0;-1.7321,4.0104,0;-2.5981,4.5104,0;.866,3.5104,0;-2.2321,3.1444,0;-3.0981,3.6444,0;-2.0981,5.3764,0;-3.4641,5.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.116,3.0774,0;-.616,3.9434,0;-1.4821,4.4434,0;-1.9821,2.7114,0;
Duplicates	CHEMBL107124_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107124_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107124_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107124_s0.sdf