CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195163_t1 (108358)

Formula C₁₃H₁₀F₃O₂

MW 255.22

InChIKey VTLOBHLHXMJGIL-HCELRBQINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 1

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 2.92

logP 3.5938

PSA 37.3

MR 59.6288

ABS 0.85

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -256.05875

PM7_Total_Energy_ev -3722.05856

PM7_Electronic_Energy_ev -20282.16667

PM7_Dipole_Debye 17.47338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.325

PM7_LUMO_Energy_ev 1.582

PM7_COSMO_Area_square_ang 256.28

PM7_COSMO_Volue_cubic_ang 278.72

PM7_Electron_Affinity_ev -1.582

PM7_Ionization_Energy_ev 4.325

PM7_Energy_Gap_ev 5.907

PM7_Global_Hardness_ev 2.9535

PM7_Global_Softness_ev 0.33858134416793634

PM7_Chemical_Potential_ev -1.3715

PM7_Electronigativity_ev 1.3715

PM7_Back_Donation_Energy_ev -0.738375

PM7_Electrophilicity_ev 0.31843782800067716

OPENEYE_Name (5~{R})-3-oxo-5-[3-(trifluoromethyl)phenyl]cyclohexen-1-olate

SMILES c1cc(cc(c1)C(F)(F)F)C2CC(=O)C=C(C2)[O-]

Canonical_SMILES OC1=CC(=O)C[C@@H](C1)c1cccc(c1)C(F)(F)F

InChI 1/C13H11F3O2/c14-13(15,16)10-3-1-2-8(4-10)9-5-11(17)7-12(18)6-9/h1-4,7,9,17H,5-6H2/p-1/fC13H10F3O2/h17h/q-1

InChI_3D 1S/C13H11F3O2/c14-13(15,16)10-3-1-2-8(4-10)9-5-11(17)7-12(18)6-9/h1-4,7,9,17H,5-6H2/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,11,10,9,5,12,6,8,7,13,16,17,18,15,14/E:(14,15,16)/F:m/E:m/rA:28cCCCCCCCCCCCCCOO-FFFHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7d8;s7;s8;s5s10s11;s6;d7;s8;s13;s13;s13;s1;s2;s3;s4;s9;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.0782,-2.097,0;3.7105,-1.5092,0;3.0629,-2.2712,0;1.7376,-1.1513,0;3.37,-.5635,0;2.3818,-.3797,0;0,3.0104,0;1.4339,-2.8618,0;4.6945,-1.6876,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2323,-2.7416,0;1.3042,-1.4007,0;1.416,-.7684,0;3.3737,-.0635,0;3.8628,-.4793,0;2.5553,.0892,0;

Duplicates ChEBI195163_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195163_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195163_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195163_t1.sdf

Formula	C₁₃H₁₀F₃O₂
MW	255.22
InChIKey	VTLOBHLHXMJGIL-HCELRBQINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	1
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	2.92
logP	3.5938
PSA	37.3
MR	59.6288
ABS	0.85
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-256.05875
PM7_Total_Energy_ev	-3722.05856
PM7_Electronic_Energy_ev	-20282.16667
PM7_Dipole_Debye	17.47338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.325
PM7_LUMO_Energy_ev	1.582
PM7_COSMO_Area_square_ang	256.28
PM7_COSMO_Volue_cubic_ang	278.72
PM7_Electron_Affinity_ev	-1.582
PM7_Ionization_Energy_ev	4.325
PM7_Energy_Gap_ev	5.907
PM7_Global_Hardness_ev	2.9535
PM7_Global_Softness_ev	0.33858134416793634
PM7_Chemical_Potential_ev	-1.3715
PM7_Electronigativity_ev	1.3715
PM7_Back_Donation_Energy_ev	-0.738375
PM7_Electrophilicity_ev	0.31843782800067716
OPENEYE_Name	(5~{R})-3-oxo-5-[3-(trifluoromethyl)phenyl]cyclohexen-1-olate
SMILES	c1cc(cc(c1)C(F)(F)F)C2CC(=O)C=C(C2)[O-]
Canonical_SMILES	OC1=CC(=O)C[C@@H](C1)c1cccc(c1)C(F)(F)F
InChI	1/C13H11F3O2/c14-13(15,16)10-3-1-2-8(4-10)9-5-11(17)7-12(18)6-9/h1-4,7,9,17H,5-6H2/p-1/fC13H10F3O2/h17h/q-1
InChI_3D	1S/C13H11F3O2/c14-13(15,16)10-3-1-2-8(4-10)9-5-11(17)7-12(18)6-9/h1-4,7,9,17H,5-6H2/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,11,10,9,5,12,6,8,7,13,16,17,18,15,14/E:(14,15,16)/F:m/E:m/rA:28cCCCCCCCCCCCCCOO-FFFHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7d8;s7;s8;s5s10s11;s6;d7;s8;s13;s13;s13;s1;s2;s3;s4;s9;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;;-.8675,1.5027,0;.8675,1.5027,0;.8675,.4975,0;0,2.0104,0;2.0782,-2.097,0;3.7105,-1.5092,0;3.0629,-2.2712,0;1.7376,-1.1513,0;3.37,-.5635,0;2.3818,-.3797,0;0,3.0104,0;1.4339,-2.8618,0;4.6945,-1.6876,0;-1,3.0104,0;1,3.0104,0;0,4.0104,0;-1.3001,.2469,0;0,-.5,0;-1.3012,1.7514,0;1.3012,1.7514,0;3.2323,-2.7416,0;1.3042,-1.4007,0;1.416,-.7684,0;3.3737,-.0635,0;3.8628,-.4793,0;2.5553,.0892,0;
Duplicates	ChEBI195163_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195163_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195163_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195163_t1.sdf