CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36810 (11970)

Formula C₇H₅F₃

MW 146.12

InChIKey GETTZEONDQJALK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 2.7054

PSA 0

MR 31.444

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -134.77473

PM7_Total_Energy_ev -2324.6778

PM7_Electronic_Energy_ev -8999.67192

PM7_Dipole_Debye 3.31553

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.432

PM7_LUMO_Energy_ev -0.719

PM7_COSMO_Area_square_ang 159.51

PM7_COSMO_Volue_cubic_ang 155.89

PM7_Electron_Affinity_ev 0.719

PM7_Ionization_Energy_ev 10.432

PM7_Energy_Gap_ev 9.713

PM7_Global_Hardness_ev 4.8565

PM7_Global_Softness_ev 0.20590960568310512

PM7_Chemical_Potential_ev -5.5755

PM7_Electronigativity_ev 5.5755

PM7_Back_Donation_Energy_ev -1.214125

PM7_Electrophilicity_ev 3.2004736178317716

OPENEYE_Name trifluoromethylbenzene

SMILES c1ccc(cc1)C(F)(F)F

Canonical_SMILES FC(c1ccccc1)(F)F

InChI 1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H

InChI_3D 1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)(8,9,10)/rA:15nCCCCCCCFFFHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s7;s7;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;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;

Duplicates ChEBI36810

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36810.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36810.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36810.sdf

Formula	C₇H₅F₃
MW	146.12
InChIKey	GETTZEONDQJALK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	2.7054
PSA	0
MR	31.444
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-134.77473
PM7_Total_Energy_ev	-2324.6778
PM7_Electronic_Energy_ev	-8999.67192
PM7_Dipole_Debye	3.31553
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.432
PM7_LUMO_Energy_ev	-0.719
PM7_COSMO_Area_square_ang	159.51
PM7_COSMO_Volue_cubic_ang	155.89
PM7_Electron_Affinity_ev	0.719
PM7_Ionization_Energy_ev	10.432
PM7_Energy_Gap_ev	9.713
PM7_Global_Hardness_ev	4.8565
PM7_Global_Softness_ev	0.20590960568310512
PM7_Chemical_Potential_ev	-5.5755
PM7_Electronigativity_ev	5.5755
PM7_Back_Donation_Energy_ev	-1.214125
PM7_Electrophilicity_ev	3.2004736178317716
OPENEYE_Name	trifluoromethylbenzene
SMILES	c1ccc(cc1)C(F)(F)F
Canonical_SMILES	FC(c1ccccc1)(F)F
InChI	1/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
InChI_3D	1S/C7H5F3/c8-7(9,10)6-4-2-1-3-5-6/h1-5H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(2,3)(4,5)(8,9,10)/rA:15nCCCCCCCFFFHHHHH/rB:d1;s1;s2;d3;d4s5;s6;s7;s7;s7;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;-1,3.0104,0;1,3.0104,0;0,4.0104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;
Duplicates	ChEBI36810
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36810.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36810.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36810.sdf