CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195163_t0 (108357)

Formula C₁₃H₁₁F₃O₂

MW 256.23

InChIKey FWTLOIJYBHLVCC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 1

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 1.96

logP 3.1111

PSA 34.14

MR 58.731

ABS 0.55

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.68712

PM7_Total_Energy_ev -3733.67745

PM7_Electronic_Energy_ev -20638.04519

PM7_Dipole_Debye 1.89855

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.458

PM7_LUMO_Energy_ev -1.018

PM7_COSMO_Area_square_ang 258.22

PM7_COSMO_Volue_cubic_ang 280.97

PM7_Electron_Affinity_ev 1.018

PM7_Ionization_Energy_ev 10.458

PM7_Energy_Gap_ev 9.44

PM7_Global_Hardness_ev 4.72

PM7_Global_Softness_ev 0.211864406779661

PM7_Chemical_Potential_ev -5.738

PM7_Electronigativity_ev 5.738

PM7_Back_Donation_Energy_ev -1.18

PM7_Electrophilicity_ev 3.4877800847457627

OPENEYE_Name 5-[3-(trifluoromethyl)phenyl]cyclohexane-1,3-dione

SMILES c1cc(cc(c1)C(F)(F)F)C2CC(=O)CC(=O)C2

Canonical_SMILES O=C1CC(=O)CC(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/h1-4,9H,5-7H2

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

AuxInfo 1/0/N:1,2,3,4,10,11,9,5,12,6,7,8,13,16,17,18,14,15/E:(5,6)(11,12)(14,15,16)(17,18)/rA:29nCCCCCCCCCCCCCOOFFFHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7s8;s7;s8;s5s10s11;s6;d7;d8;s13;s13;s13;s1;s2;s3;s4;s9;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;3.7103,-1.4956,0;2.073,-2.0961,0;3.0638,-2.2653,0;3.366,-.5567,0;1.7353,-1.1494,0;2.3818,-.3797,0;0,3.0104,0;4.6953,-1.6683,0;1.4299,-2.8618,0;-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;3.4972,-2.5146,0;2.8944,-2.7357,0;3.3667,-.0567,0;3.8584,-.4696,0;1.3012,-1.3975,0;1.4148,-.7656,0;2.5539,.0897,0;

Duplicates ChEBI195163_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195163_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195163_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195163_t0.sdf

Formula	C₁₃H₁₁F₃O₂
MW	256.23
InChIKey	FWTLOIJYBHLVCC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	1
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	1.96
logP	3.1111
PSA	34.14
MR	58.731
ABS	0.55
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.68712
PM7_Total_Energy_ev	-3733.67745
PM7_Electronic_Energy_ev	-20638.04519
PM7_Dipole_Debye	1.89855
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.458
PM7_LUMO_Energy_ev	-1.018
PM7_COSMO_Area_square_ang	258.22
PM7_COSMO_Volue_cubic_ang	280.97
PM7_Electron_Affinity_ev	1.018
PM7_Ionization_Energy_ev	10.458
PM7_Energy_Gap_ev	9.44
PM7_Global_Hardness_ev	4.72
PM7_Global_Softness_ev	0.211864406779661
PM7_Chemical_Potential_ev	-5.738
PM7_Electronigativity_ev	5.738
PM7_Back_Donation_Energy_ev	-1.18
PM7_Electrophilicity_ev	3.4877800847457627
OPENEYE_Name	5-[3-(trifluoromethyl)phenyl]cyclohexane-1,3-dione
SMILES	c1cc(cc(c1)C(F)(F)F)C2CC(=O)CC(=O)C2
Canonical_SMILES	O=C1CC(=O)CC(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/h1-4,9H,5-7H2
InChI_3D	1S/C13H11F3O2/c14-13(15,16)10-3-1-2-8(4-10)9-5-11(17)7-12(18)6-9/h1-4,9H,5-7H2
AuxInfo	1/0/N:1,2,3,4,10,11,9,5,12,6,7,8,13,16,17,18,14,15/E:(5,6)(11,12)(14,15,16)(17,18)/rA:29nCCCCCCCCCCCCCOOFFFHHHHHHHHHHH/rB:d1;s1;;s2d4;d3s4;;;s7s8;s7;s8;s5s10s11;s6;d7;d8;s13;s13;s13;s1;s2;s3;s4;s9;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;3.7103,-1.4956,0;2.073,-2.0961,0;3.0638,-2.2653,0;3.366,-.5567,0;1.7353,-1.1494,0;2.3818,-.3797,0;0,3.0104,0;4.6953,-1.6683,0;1.4299,-2.8618,0;-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;3.4972,-2.5146,0;2.8944,-2.7357,0;3.3667,-.0567,0;3.8584,-.4696,0;1.3012,-1.3975,0;1.4148,-.7656,0;2.5539,.0897,0;
Duplicates	ChEBI195163_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195163_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195163_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195163_t0.sdf