CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194806_t1 (107991)

Formula C₁₂H₁₀FO₂

MW 205.21

InChIKey YFUUDHIDZJFMGD-LLGZPYRVNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 26

Number_Heavy_Atoms 15

Number_Rings 2

Number_Bonds 27

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 2.15

logP 2.7141

PSA 37.3

MR 54.5848

ABS 0.85

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -143.9754

PM7_Total_Energy_ev -2667.11112

PM7_Electronic_Energy_ev -14248.07569

PM7_Dipole_Debye 14.39201

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.255

PM7_LUMO_Energy_ev 2.134

PM7_COSMO_Area_square_ang 223.65

PM7_COSMO_Volue_cubic_ang 237.95

PM7_Electron_Affinity_ev -2.134

PM7_Ionization_Energy_ev 4.255

PM7_Energy_Gap_ev 6.389

PM7_Global_Hardness_ev 3.1945

PM7_Global_Softness_ev 0.3130380341211457

PM7_Chemical_Potential_ev -1.0605

PM7_Electronigativity_ev 1.0605

PM7_Back_Donation_Energy_ev -0.798625

PM7_Electrophilicity_ev 0.17603071685709815

OPENEYE_Name (5~{R})-5-(4-fluorophenyl)-3-oxo-cyclohexen-1-olate

SMILES c1cc(ccc1C2CC(=O)C=C(C2)[O-])F

Canonical_SMILES OC1=CC(=O)C[C@@H](C1)c1ccc(cc1)F

InChI 1/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,7,9,14H,5-6H2/p-1/fC12H10FO2/h14h/q-1

InChI_3D 1S/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,7,9,14H,5-6H2/t9-/m1/s1

AuxInfo 1/1/N:1,2,3,4,11,10,9,5,12,6,8,7,15,14,13/E:(1,2)(3,4)/F:m/E:m/rA:25cCCCCCCCCCCCCOO-FHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7d8;s7;s8;s5s10s11;d7;s8;s6;s1;s2;s3;s4;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;-1.6382,-2.3481,0;-.3113,-3.466,0;-1.2953,-3.2875,0;-.9906,-1.5794,0;.3363,-2.6972,0;0,-1.75,0;-2.6229,-2.174,0;.0275,-4.4068,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6174,-3.6699,0;-1.4236,-1.3294,0;-.8205,-1.1092,0;.7708,-2.4498,0;.6562,-3.0815,0;.4927,-1.6651,0;

Duplicates ChEBI194806_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194806_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194806_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194806_t1.sdf

Formula	C₁₂H₁₀FO₂
MW	205.21
InChIKey	YFUUDHIDZJFMGD-LLGZPYRVNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	26
Number_Heavy_Atoms	15
Number_Rings	2
Number_Bonds	27
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	2.15
logP	2.7141
PSA	37.3
MR	54.5848
ABS	0.85
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-143.9754
PM7_Total_Energy_ev	-2667.11112
PM7_Electronic_Energy_ev	-14248.07569
PM7_Dipole_Debye	14.39201
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.255
PM7_LUMO_Energy_ev	2.134
PM7_COSMO_Area_square_ang	223.65
PM7_COSMO_Volue_cubic_ang	237.95
PM7_Electron_Affinity_ev	-2.134
PM7_Ionization_Energy_ev	4.255
PM7_Energy_Gap_ev	6.389
PM7_Global_Hardness_ev	3.1945
PM7_Global_Softness_ev	0.3130380341211457
PM7_Chemical_Potential_ev	-1.0605
PM7_Electronigativity_ev	1.0605
PM7_Back_Donation_Energy_ev	-0.798625
PM7_Electrophilicity_ev	0.17603071685709815
OPENEYE_Name	(5~{R})-5-(4-fluorophenyl)-3-oxo-cyclohexen-1-olate
SMILES	c1cc(ccc1C2CC(=O)C=C(C2)[O-])F
Canonical_SMILES	OC1=CC(=O)C[C@@H](C1)c1ccc(cc1)F
InChI	1/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,7,9,14H,5-6H2/p-1/fC12H10FO2/h14h/q-1
InChI_3D	1S/C12H11FO2/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,7,9,14H,5-6H2/t9-/m1/s1
AuxInfo	1/1/N:1,2,3,4,11,10,9,5,12,6,8,7,15,14,13/E:(1,2)(3,4)/F:m/E:m/rA:25cCCCCCCCCCCCCOO-FHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;;;s7d8;s7;s8;s5s10s11;d7;s8;s6;s1;s2;s3;s4;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;-1.6382,-2.3481,0;-.3113,-3.466,0;-1.2953,-3.2875,0;-.9906,-1.5794,0;.3363,-2.6972,0;0,-1.75,0;-2.6229,-2.174,0;.0275,-4.4068,0;0,3.0104,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.6174,-3.6699,0;-1.4236,-1.3294,0;-.8205,-1.1092,0;.7708,-2.4498,0;.6562,-3.0815,0;.4927,-1.6651,0;
Duplicates	ChEBI194806_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194806_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194806_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194806_t1.sdf