CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109531_m2 (10240)

Formula C₁₃H₉F₂O₃S

MW 283.27

InChIKey GDEQQQYPUPWGAF-LNPZBERUNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 29

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 30

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.22

logP 4.3715

PSA 62.75

MR 67.3648

ABS 0.85

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -217.76908

PM7_Total_Energy_ev -3714.0688

PM7_Electronic_Energy_ev -21579.22993

PM7_Dipole_Debye 14.69712

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.202

PM7_LUMO_Energy_ev 2.009

PM7_COSMO_Area_square_ang 269.9

PM7_COSMO_Volue_cubic_ang 299.55

PM7_Electron_Affinity_ev -2.009

PM7_Ionization_Energy_ev 6.202

PM7_Energy_Gap_ev 8.211

PM7_Global_Hardness_ev 4.1055

PM7_Global_Softness_ev 0.24357569114602362

PM7_Chemical_Potential_ev -2.0965

PM7_Electronigativity_ev 2.0965

PM7_Back_Donation_Energy_ev -1.026375

PM7_Electrophilicity_ev 0.5352956095481671

OPENEYE_Name difluoro-(3-phenylphenyl)methanesulfonate

SMILES c1ccc(cc1)c2cccc(c2)C(F)(F)S(=O)(=O)[O-]

Canonical_SMILES OS(=O)(=O)C(c1cccc(c1)c1ccccc1)(F)F

InChI 1/C13H10F2O3S/c14-13(15,19(16,17)18)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,16,17,18)/p-1/fC13H9F2O3S/q-1

InChI_3D 1S/C13H10F2O3S/c14-13(15,19(16,17)18)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,16,17,18)

AuxInfo 1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,17,18,14,15,16,19/E:(2,3)(5,6)(14,15)(16,17,18)/F:m/E:m/CRV:19.6/rA:28nCCCCCCCCCCCCCO-OOFFSHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;s12;;;;s13;s13;s13s14d15d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;1.7396,5.0207,0;3.4702,6.0232,0;2.1036,6.3872,0;3.1061,4.6566,0;1.2383,5.886,0;2.2408,4.1554,0;2.6049,5.5219,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;

Duplicates CHEMBL109531_m2

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109531_m2.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109531_m2.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109531_m2.sdf

Formula	C₁₃H₉F₂O₃S
MW	283.27
InChIKey	GDEQQQYPUPWGAF-LNPZBERUNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	29
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	30
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.22
logP	4.3715
PSA	62.75
MR	67.3648
ABS	0.85
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-217.76908
PM7_Total_Energy_ev	-3714.0688
PM7_Electronic_Energy_ev	-21579.22993
PM7_Dipole_Debye	14.69712
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.202
PM7_LUMO_Energy_ev	2.009
PM7_COSMO_Area_square_ang	269.9
PM7_COSMO_Volue_cubic_ang	299.55
PM7_Electron_Affinity_ev	-2.009
PM7_Ionization_Energy_ev	6.202
PM7_Energy_Gap_ev	8.211
PM7_Global_Hardness_ev	4.1055
PM7_Global_Softness_ev	0.24357569114602362
PM7_Chemical_Potential_ev	-2.0965
PM7_Electronigativity_ev	2.0965
PM7_Back_Donation_Energy_ev	-1.026375
PM7_Electrophilicity_ev	0.5352956095481671
OPENEYE_Name	difluoro-(3-phenylphenyl)methanesulfonate
SMILES	c1ccc(cc1)c2cccc(c2)C(F)(F)S(=O)(=O)[O-]
Canonical_SMILES	OS(=O)(=O)C(c1cccc(c1)c1ccccc1)(F)F
InChI	1/C13H10F2O3S/c14-13(15,19(16,17)18)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,16,17,18)/p-1/fC13H9F2O3S/q-1
InChI_3D	1S/C13H10F2O3S/c14-13(15,19(16,17)18)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H,(H,16,17,18)
AuxInfo	1/1/N:1,2,3,4,5,6,7,8,9,10,11,12,13,17,18,14,15,16,19/E:(2,3)(5,6)(14,15)(16,17,18)/F:m/E:m/CRV:19.6/rA:28nCCCCCCCCCCCCCO-OOFFSHHHHHHHHH/rB:d1;s1;;s2;d3;d4;s4;;d5s6;s7d9s10;d8s9;s12;;;;s13;s13;s13s14d15d16;s1;s2;s3;s4;s5;s6;s7;s8;s9;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8697,4.5117,0;-.8675,1.5027,0;.8675,1.5027,0;-.8653,3.5117,0;.0001,5.0156,0;.8698,3.5143,0;0,2.0104,0;0,3.0104,0;.8743,4.5194,0;1.7396,5.0207,0;3.4702,6.0232,0;2.1036,6.3872,0;3.1061,4.6566,0;1.2383,5.886,0;2.2408,4.1554,0;2.6049,5.5219,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3034,4.7604,0;-1.3012,1.7514,0;1.3012,1.7514,0;-1.298,3.261,0;-.0021,5.5156,0;1.3024,3.2636,0;
Duplicates	CHEMBL109531_m2
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109531_m2.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109531_m2.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109531_m2.sdf