CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104777 (4971)

Formula C₉H₅F₃O₂

MW 202.14

InChIKey UXHRDSOEZXQJIO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 19

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 19

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.99

logP 2.0007

PSA 34.14

MR 41.8345

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -182.11983

PM7_Total_Energy_ev -3159.89973

PM7_Electronic_Energy_ev -14483.54833

PM7_Dipole_Debye 3.91803

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.506

PM7_LUMO_Energy_ev -1.578

PM7_COSMO_Area_square_ang 201.57

PM7_COSMO_Volue_cubic_ang 209.97

PM7_Electron_Affinity_ev 1.578

PM7_Ionization_Energy_ev 10.506

PM7_Energy_Gap_ev 8.928

PM7_Global_Hardness_ev 4.464

PM7_Global_Softness_ev 0.22401433691756273

PM7_Chemical_Potential_ev -6.042

PM7_Electronigativity_ev 6.042

PM7_Back_Donation_Energy_ev -1.116

PM7_Electrophilicity_ev 4.088907258064516

OPENEYE_Name 3,3,3-trifluoro-1-phenyl-propane-1,2-dione

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

Canonical_SMILES O=C(C(=O)C(F)(F)F)c1ccccc1

InChI 1/C9H5F3O2/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6/h1-5H

InChI_3D 1S/C9H5F3O2/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6/h1-5H

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:19nCCCCCCCCCOOFFFHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;d7;d8;s9;s9;s9;s1;s2;s3;s4;s5;/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;-.866,4.5104,0;.866,3.5104,0;-1.7321,3.0104,0;-1.866,4.5104,0;.134,4.5104,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates CHEMBL104777

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104777.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104777.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104777.sdf

Formula	C₉H₅F₃O₂
MW	202.14
InChIKey	UXHRDSOEZXQJIO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	19
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	19
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.99
logP	2.0007
PSA	34.14
MR	41.8345
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-182.11983
PM7_Total_Energy_ev	-3159.89973
PM7_Electronic_Energy_ev	-14483.54833
PM7_Dipole_Debye	3.91803
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.506
PM7_LUMO_Energy_ev	-1.578
PM7_COSMO_Area_square_ang	201.57
PM7_COSMO_Volue_cubic_ang	209.97
PM7_Electron_Affinity_ev	1.578
PM7_Ionization_Energy_ev	10.506
PM7_Energy_Gap_ev	8.928
PM7_Global_Hardness_ev	4.464
PM7_Global_Softness_ev	0.22401433691756273
PM7_Chemical_Potential_ev	-6.042
PM7_Electronigativity_ev	6.042
PM7_Back_Donation_Energy_ev	-1.116
PM7_Electrophilicity_ev	4.088907258064516
OPENEYE_Name	3,3,3-trifluoro-1-phenyl-propane-1,2-dione
SMILES	c1ccc(cc1)C(=O)C(=O)C(F)(F)F
Canonical_SMILES	O=C(C(=O)C(F)(F)F)c1ccccc1
InChI	1/C9H5F3O2/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6/h1-5H
InChI_3D	1S/C9H5F3O2/c10-9(11,12)8(14)7(13)6-4-2-1-3-5-6/h1-5H
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:19nCCCCCCCCCOOFFFHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s8;d7;d8;s9;s9;s9;s1;s2;s3;s4;s5;/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;-.866,4.5104,0;.866,3.5104,0;-1.7321,3.0104,0;-1.866,4.5104,0;.134,4.5104,0;-.866,5.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	CHEMBL104777
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104777.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104777.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104750-0000104999/CHEMBL104777.sdf