CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194806_t0 (107990)

Formula C₁₂H₁₁FO₂

MW 206.22

InChIKey LBTLJACXBCUFEF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

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 1.19

logP 2.2314

PSA 34.14

MR 53.687

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.8131

PM7_Total_Energy_ev -2678.78285

PM7_Electronic_Energy_ev -14566.48266

PM7_Dipole_Debye 2.22162

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.093

PM7_LUMO_Energy_ev -0.526

PM7_COSMO_Area_square_ang 225.28

PM7_COSMO_Volue_cubic_ang 241.31

PM7_Electron_Affinity_ev 0.526

PM7_Ionization_Energy_ev 10.093

PM7_Energy_Gap_ev 9.567

PM7_Global_Hardness_ev 4.7835

PM7_Global_Softness_ev 0.20905194940942826

PM7_Chemical_Potential_ev -5.3095

PM7_Electronigativity_ev 5.3095

PM7_Back_Donation_Energy_ev -1.195875

PM7_Electrophilicity_ev 2.9466698285774013

OPENEYE_Name 5-(4-fluorophenyl)cyclohexane-1,3-dione

SMILES c1cc(ccc1C2CC(=O)CC(=O)C2)F

Canonical_SMILES O=C1CC(CC(=O)C1)c1ccc(cc1)F

InChI 1/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2

InChI_3D 1S/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2

AuxInfo 1/0/N:1,2,3,4,10,11,9,5,12,6,7,8,15,13,14/E:(1,2)(3,4)(5,6)(11,12)(14,15)/rA:26nCCCCCCCCCCCCOOFHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;s7;s8;s5s10s11;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.2996,-3.4589,0;-1.64,-2.3432,0;-1.2897,-3.2853,0;.3402,-2.6904,0;-.9901,-1.5764,0;0,-1.75,0;.0447,-4.3978,0;-2.625,-2.1705,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2883,-3.7853,0;-1.7817,-3.3746,0;.7732,-2.4404,0;.6623,-3.0728,0;-1.4224,-1.3251,0;-.8186,-1.1067,0;.4925,-1.6637,0;

Duplicates ChEBI194806_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194806_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194806_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194806_t0.sdf

Formula	C₁₂H₁₁FO₂
MW	206.22
InChIKey	LBTLJACXBCUFEF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
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	1.19
logP	2.2314
PSA	34.14
MR	53.687
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.8131
PM7_Total_Energy_ev	-2678.78285
PM7_Electronic_Energy_ev	-14566.48266
PM7_Dipole_Debye	2.22162
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.093
PM7_LUMO_Energy_ev	-0.526
PM7_COSMO_Area_square_ang	225.28
PM7_COSMO_Volue_cubic_ang	241.31
PM7_Electron_Affinity_ev	0.526
PM7_Ionization_Energy_ev	10.093
PM7_Energy_Gap_ev	9.567
PM7_Global_Hardness_ev	4.7835
PM7_Global_Softness_ev	0.20905194940942826
PM7_Chemical_Potential_ev	-5.3095
PM7_Electronigativity_ev	5.3095
PM7_Back_Donation_Energy_ev	-1.195875
PM7_Electrophilicity_ev	2.9466698285774013
OPENEYE_Name	5-(4-fluorophenyl)cyclohexane-1,3-dione
SMILES	c1cc(ccc1C2CC(=O)CC(=O)C2)F
Canonical_SMILES	O=C1CC(CC(=O)C1)c1ccc(cc1)F
InChI	1/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2
InChI_3D	1S/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,9H,5-7H2
AuxInfo	1/0/N:1,2,3,4,10,11,9,5,12,6,7,8,15,13,14/E:(1,2)(3,4)(5,6)(11,12)(14,15)/rA:26nCCCCCCCCCCCCOOFHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7s8;s7;s8;s5s10s11;d7;d8;s6;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,2.0104,0;-.2996,-3.4589,0;-1.64,-2.3432,0;-1.2897,-3.2853,0;.3402,-2.6904,0;-.9901,-1.5764,0;0,-1.75,0;.0447,-4.3978,0;-2.625,-2.1705,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.2883,-3.7853,0;-1.7817,-3.3746,0;.7732,-2.4404,0;.6623,-3.0728,0;-1.4224,-1.3251,0;-.8186,-1.1067,0;.4925,-1.6637,0;
Duplicates	ChEBI194806_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194806_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194806_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194806_t0.sdf