CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183462 (98273)

Formula C₁₃H₁₁F₂NO₂S

MW 283.3

InChIKey OOLNYSJDLPGCOA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 31

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.29

logP 3.1939

PSA 67.43

MR 68.138

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -122.95925

PM7_Total_Energy_ev -3629.71462

PM7_Electronic_Energy_ev -20661.13846

PM7_Dipole_Debye 2.15088

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.401

PM7_LUMO_Energy_ev -1.183

PM7_COSMO_Area_square_ang 293.15

PM7_COSMO_Volue_cubic_ang 305.43

PM7_Electron_Affinity_ev 1.183

PM7_Ionization_Energy_ev 9.401

PM7_Energy_Gap_ev 8.218

PM7_Global_Hardness_ev 4.109

PM7_Global_Softness_ev 0.2433682161109759

PM7_Chemical_Potential_ev -5.292

PM7_Electronigativity_ev 5.292

PM7_Back_Donation_Energy_ev -1.02725

PM7_Electrophilicity_ev 3.407795570698467

OPENEYE_Name ethyl 2-[2-(2,4-difluorophenyl)thiazol-4-yl]acetate

SMILES c1cc(cc(c1c2nc(cs2)CC(=O)OCC)F)F

Canonical_SMILES CCOC(=O)Cc1csc(n1)c1ccc(cc1F)F

InChI 1/C13H11F2NO2S/c1-2-18-12(17)6-9-7-19-13(16-9)10-4-3-8(14)5-11(10)15/h3-5,7H,2,6H2,1H3

InChI_3D 1S/C13H11F2NO2S/c1-2-18-12(17)6-9-7-19-13(16-9)10-4-3-8(14)5-11(10)15/h3-5,7H,2,6H2,1H3

AuxInfo 1/0/N:11,13,2,1,3,12,4,6,8,5,7,10,9,17,18,14,15,16,19/rA:30nCCCCCCCCCCCCCNOOFFSHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;s8s10;s11;s8d9;d10;s10s13;s6;s7;s4s9;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;/rC:3.0087,.5839,0;3.9602,.8916,0;3.431,2.544,0;-.3065,.9519,0;2.2646,1.2597,0;4.1751,1.8682,0;2.472,2.2432,0;;1.3131,.9519,0;-1.1777,-1.6165,0;-1.9499,-4.147,0;-.5889,-.8082,0;-1.3611,-3.3388,0;1.0014,0,0;-2.1721,-1.5106,0;-.7722,-2.5306,0;5.1279,2.1718,0;1.7317,2.9155,0;.5007,1.5426,0;2.9034,.0951,0;4.3303,.5554,0;3.5385,3.0323,0;-.7821,1.1062,0;-1.5458,-4.4415,0;-2.354,-3.8526,0;-2.2443,-4.5511,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.7652,-3.0444,0;-.9569,-3.6332,0;

Duplicates ChEBI183462

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183462.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183462.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183462.sdf

Formula	C₁₃H₁₁F₂NO₂S
MW	283.3
InChIKey	OOLNYSJDLPGCOA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	31
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.29
logP	3.1939
PSA	67.43
MR	68.138
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-122.95925
PM7_Total_Energy_ev	-3629.71462
PM7_Electronic_Energy_ev	-20661.13846
PM7_Dipole_Debye	2.15088
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.401
PM7_LUMO_Energy_ev	-1.183
PM7_COSMO_Area_square_ang	293.15
PM7_COSMO_Volue_cubic_ang	305.43
PM7_Electron_Affinity_ev	1.183
PM7_Ionization_Energy_ev	9.401
PM7_Energy_Gap_ev	8.218
PM7_Global_Hardness_ev	4.109
PM7_Global_Softness_ev	0.2433682161109759
PM7_Chemical_Potential_ev	-5.292
PM7_Electronigativity_ev	5.292
PM7_Back_Donation_Energy_ev	-1.02725
PM7_Electrophilicity_ev	3.407795570698467
OPENEYE_Name	ethyl 2-[2-(2,4-difluorophenyl)thiazol-4-yl]acetate
SMILES	c1cc(cc(c1c2nc(cs2)CC(=O)OCC)F)F
Canonical_SMILES	CCOC(=O)Cc1csc(n1)c1ccc(cc1F)F
InChI	1/C13H11F2NO2S/c1-2-18-12(17)6-9-7-19-13(16-9)10-4-3-8(14)5-11(10)15/h3-5,7H,2,6H2,1H3
InChI_3D	1S/C13H11F2NO2S/c1-2-18-12(17)6-9-7-19-13(16-9)10-4-3-8(14)5-11(10)15/h3-5,7H,2,6H2,1H3
AuxInfo	1/0/N:11,13,2,1,3,12,4,6,8,5,7,10,9,17,18,14,15,16,19/rA:30nCCCCCCCCCCCCCNOOFFSHHHHHHHHHHH/rB:d1;;;s1;s2d3;s3d5;d4;s5;;;s8s10;s11;s8d9;d10;s10s13;s6;s7;s4s9;s1;s2;s3;s4;s11;s11;s11;s12;s12;s13;s13;/rC:3.0087,.5839,0;3.9602,.8916,0;3.431,2.544,0;-.3065,.9519,0;2.2646,1.2597,0;4.1751,1.8682,0;2.472,2.2432,0;;1.3131,.9519,0;-1.1777,-1.6165,0;-1.9499,-4.147,0;-.5889,-.8082,0;-1.3611,-3.3388,0;1.0014,0,0;-2.1721,-1.5106,0;-.7722,-2.5306,0;5.1279,2.1718,0;1.7317,2.9155,0;.5007,1.5426,0;2.9034,.0951,0;4.3303,.5554,0;3.5385,3.0323,0;-.7821,1.1062,0;-1.5458,-4.4415,0;-2.354,-3.8526,0;-2.2443,-4.5511,0;-.1847,-1.1027,0;-.993,-.5138,0;-1.7652,-3.0444,0;-.9569,-3.6332,0;
Duplicates	ChEBI183462
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183462.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183462.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183250-0000183499/ChEBI183462.sdf