CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107230_s0 (7697)

Formula C₉H₉F₃O

MW 190.17

InChIKey UPFLNTYTTUCHQN-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 22

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 2.09

logP 2.1523

PSA 20.23

MR 42.3748

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.35702

PM7_Total_Energy_ev -2919.79496

PM7_Electronic_Energy_ev -13632.06912

PM7_Dipole_Debye 3.78044

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.041

PM7_LUMO_Energy_ev -0.268

PM7_COSMO_Area_square_ang 201.92

PM7_COSMO_Volue_cubic_ang 210.96

PM7_Electron_Affinity_ev 0.268

PM7_Ionization_Energy_ev 10.041

PM7_Energy_Gap_ev 9.773

PM7_Global_Hardness_ev 4.8865

PM7_Global_Softness_ev 0.20464545175483476

PM7_Chemical_Potential_ev -5.1545

PM7_Electronigativity_ev 5.1545

PM7_Back_Donation_Energy_ev -1.221625

PM7_Electrophilicity_ev 2.7185992274634194

OPENEYE_Name (2~{R})-1,1,1-trifluoro-3-phenyl-propan-2-ol

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

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

InChI 1/C9H9F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5,8,13H,6H2

InChI_3D 1S/C9H9F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5,8,13H,6H2/t8-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,7,6,8,9,11,12,13,10/E:(2,3)(4,5)(10,11,12)/rA:22cCCCCCCCCCOFFFHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s8;s9;s9;s9;s1;s2;s3;s4;s5;s7;s7;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,4.0104,0;-1,5.0104,0;1,5.0104,0;0,6.0104,0;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;.5,4.0104,0;-1.25,3.5774,0;

Duplicates CHEMBL107230_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107230_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107230_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107230_s0.sdf

Formula	C₉H₉F₃O
MW	190.17
InChIKey	UPFLNTYTTUCHQN-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	22
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	2.09
logP	2.1523
PSA	20.23
MR	42.3748
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.35702
PM7_Total_Energy_ev	-2919.79496
PM7_Electronic_Energy_ev	-13632.06912
PM7_Dipole_Debye	3.78044
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.041
PM7_LUMO_Energy_ev	-0.268
PM7_COSMO_Area_square_ang	201.92
PM7_COSMO_Volue_cubic_ang	210.96
PM7_Electron_Affinity_ev	0.268
PM7_Ionization_Energy_ev	10.041
PM7_Energy_Gap_ev	9.773
PM7_Global_Hardness_ev	4.8865
PM7_Global_Softness_ev	0.20464545175483476
PM7_Chemical_Potential_ev	-5.1545
PM7_Electronigativity_ev	5.1545
PM7_Back_Donation_Energy_ev	-1.221625
PM7_Electrophilicity_ev	2.7185992274634194
OPENEYE_Name	(2~{R})-1,1,1-trifluoro-3-phenyl-propan-2-ol
SMILES	c1ccc(cc1)CC(C(F)(F)F)O
Canonical_SMILES	O[C@@H](C(F)(F)F)Cc1ccccc1
InChI	1/C9H9F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5,8,13H,6H2
InChI_3D	1S/C9H9F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5,8,13H,6H2/t8-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,7,6,8,9,11,12,13,10/E:(2,3)(4,5)(10,11,12)/rA:22cCCCCCCCCCOFFFHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;s8;s9;s9;s9;s1;s2;s3;s4;s5;s7;s7;s8;s10;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;0,3.0104,0;0,4.0104,0;0,5.0104,0;-1,4.0104,0;-1,5.0104,0;1,5.0104,0;0,6.0104,0;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;.5,4.0104,0;-1.25,3.5774,0;
Duplicates	CHEMBL107230_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107230_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107230_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107230_s0.sdf