CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104707_s0 (4899)

Formula C₉H₇F₃O₂

MW 204.15

InChIKey WMVNQJYLHOJOIR-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 3

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 1.57

logP 1.7925

PSA 37.3

MR 42.7963

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -207.91723

PM7_Total_Energy_ev -3187.64586

PM7_Electronic_Energy_ev -15295.22858

PM7_Dipole_Debye 3.81048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.425

PM7_LUMO_Energy_ev -1.222

PM7_COSMO_Area_square_ang 202.83

PM7_COSMO_Volue_cubic_ang 213.26

PM7_Electron_Affinity_ev 1.222

PM7_Ionization_Energy_ev 10.425

PM7_Energy_Gap_ev 9.203

PM7_Global_Hardness_ev 4.6015

PM7_Global_Softness_ev 0.21732043898728676

PM7_Chemical_Potential_ev -5.8235

PM7_Electronigativity_ev 5.8235

PM7_Back_Donation_Energy_ev -1.150375

PM7_Electrophilicity_ev 3.6850105672063456

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

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

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

InChI 1/C9H7F3O2/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6/h1-5,8,14H

InChI_3D 1S/C9H7F3O2/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6/h1-5,8,14H/t8-/m1/s1

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,12,13,14,10,11/E:(2,3)(4,5)(10,11,12)/rA:21cCCCCCCCCCOOFFFHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;d7;s8;s9;s9;s9;s1;s2;s3;s4;s5;s8;s11;/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;.866,3.5104,0;-.366,4.3764,0;-1.2321,4.8764,0;-2.2321,3.1444,0;-2.5981,4.5104,0;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;.134,4.3764,0;

Duplicates CHEMBL104707_s0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104707_s0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104707_s0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104707_s0.sdf

Formula	C₉H₇F₃O₂
MW	204.15
InChIKey	WMVNQJYLHOJOIR-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	3
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	1.57
logP	1.7925
PSA	37.3
MR	42.7963
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-207.91723
PM7_Total_Energy_ev	-3187.64586
PM7_Electronic_Energy_ev	-15295.22858
PM7_Dipole_Debye	3.81048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.425
PM7_LUMO_Energy_ev	-1.222
PM7_COSMO_Area_square_ang	202.83
PM7_COSMO_Volue_cubic_ang	213.26
PM7_Electron_Affinity_ev	1.222
PM7_Ionization_Energy_ev	10.425
PM7_Energy_Gap_ev	9.203
PM7_Global_Hardness_ev	4.6015
PM7_Global_Softness_ev	0.21732043898728676
PM7_Chemical_Potential_ev	-5.8235
PM7_Electronigativity_ev	5.8235
PM7_Back_Donation_Energy_ev	-1.150375
PM7_Electrophilicity_ev	3.6850105672063456
OPENEYE_Name	(2~{R})-3,3,3-trifluoro-2-hydroxy-1-phenyl-propan-1-one
SMILES	c1ccc(cc1)C(=O)C(C(F)(F)F)O
Canonical_SMILES	O[C@@H](C(F)(F)F)C(=O)c1ccccc1
InChI	1/C9H7F3O2/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6/h1-5,8,14H
InChI_3D	1S/C9H7F3O2/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6/h1-5,8,14H/t8-/m1/s1
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,12,13,14,10,11/E:(2,3)(4,5)(10,11,12)/rA:21cCCCCCCCCCOOFFFHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;d7;s8;s9;s9;s9;s1;s2;s3;s4;s5;s8;s11;/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;.866,3.5104,0;-.366,4.3764,0;-1.2321,4.8764,0;-2.2321,3.1444,0;-2.5981,4.5104,0;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;.134,4.3764,0;
Duplicates	CHEMBL104707_s0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104707_s0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104707_s0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104500-0000104749/CHEMBL104707_s0.sdf