CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110401 (11244)

Formula C₁₉H₁₆F₂O₅S

MW 394.39

InChIKey OKKGDLZWFJTBDJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 27

Number_Rings 3

Number_Bonds 45

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 3.87

logP 4.5746

PSA 78.05

MR 93.993

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.39907

PM7_Total_Energy_ev -5132.90787

PM7_Electronic_Energy_ev -36759.46582

PM7_Dipole_Debye 7.82276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.901

PM7_LUMO_Energy_ev -1.136

PM7_COSMO_Area_square_ang 368.54

PM7_COSMO_Volue_cubic_ang 429.44

PM7_Electron_Affinity_ev 1.136

PM7_Ionization_Energy_ev 9.901

PM7_Energy_Gap_ev 8.765

PM7_Global_Hardness_ev 4.3825

PM7_Global_Softness_ev 0.22818026240730177

PM7_Chemical_Potential_ev -5.5185

PM7_Electronigativity_ev 5.5185

PM7_Back_Donation_Energy_ev -1.095625

PM7_Electrophilicity_ev 3.4744828579577867

OPENEYE_Name 3-(3,4-difluorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one

SMILES c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3ccc(c(c3)F)F)S(=O)(=O)C

Canonical_SMILES O=C1OC(C(=C1Oc1ccc(c(c1)F)F)c1ccc(cc1)S(=O)(=O)C)(C)C

InChI 1/C19H16F2O5S/c1-19(2)16(11-4-7-13(8-5-11)27(3,23)24)17(18(22)26-19)25-12-6-9-14(20)15(21)10-12/h4-10H,1-3H3

InChI_3D 1S/C19H16F2O5S/c1-19(2)16(11-4-7-13(8-5-11)27(3,23)24)17(18(22)26-19)25-12-6-9-14(20)15(21)10-12/h4-10H,1-3H3

AuxInfo 1/0/N:17,18,19,1,2,3,5,6,4,7,8,9,12,10,11,13,14,15,16,25,26,20,21,22,24,23,27/E:(1,2)(4,5)(7,8)(23,24)/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOFFSHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s7d10;s5d6;s8;d13;s14;s13;s16;s16;;d15;;;s15s16;s9s14;s10;s11;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:2.0213,-1.3108,0;.6164,-2.3289,0;-3.9206,-1.4305,0;-4.9154,-1.3289,0;2.6111,-2.1247,0;1.2063,-3.1429,0;-3.7395,.2952,0;1.0269,-1.417,0;-3.3305,-.623,0;-5.3244,-.4107,0;-4.7385,.406,0;2.2066,-3.0449,0;;-1.0015,0,0;-1.308,.9518,0;.3118,.9518,0;1.1884,2.4664,0;1.2246,.5435,0;3.3803,-4.6643,0;-2.2592,1.2604,0;3.6032,-3.2678,0;1.9837,-4.4414,0;-.5007,1.5426,0;-1.5903,-.8082,0;-6.3192,-.3093,0;-5.1454,1.3195,0;2.7934,-3.8546,0;2.2245,-.854,0;.119,-2.3799,0;-3.7171,-1.8872,0;-5.2087,-1.7339,0;3.1083,-2.0716,0;1.001,-3.5988,0;-3.4445,.6989,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;1.0205,.0871,0;1.4288,.9999,0;1.6811,.3393,0;3.7851,-4.3709,0;2.9754,-4.9577,0;3.6737,-5.0692,0;

Duplicates CHEMBL110401

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110401.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110401.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110401.sdf

Formula	C₁₉H₁₆F₂O₅S
MW	394.39
InChIKey	OKKGDLZWFJTBDJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	27
Number_Rings	3
Number_Bonds	45
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	3.87
logP	4.5746
PSA	78.05
MR	93.993
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.39907
PM7_Total_Energy_ev	-5132.90787
PM7_Electronic_Energy_ev	-36759.46582
PM7_Dipole_Debye	7.82276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.901
PM7_LUMO_Energy_ev	-1.136
PM7_COSMO_Area_square_ang	368.54
PM7_COSMO_Volue_cubic_ang	429.44
PM7_Electron_Affinity_ev	1.136
PM7_Ionization_Energy_ev	9.901
PM7_Energy_Gap_ev	8.765
PM7_Global_Hardness_ev	4.3825
PM7_Global_Softness_ev	0.22818026240730177
PM7_Chemical_Potential_ev	-5.5185
PM7_Electronigativity_ev	5.5185
PM7_Back_Donation_Energy_ev	-1.095625
PM7_Electrophilicity_ev	3.4744828579577867
OPENEYE_Name	3-(3,4-difluorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILES	c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3ccc(c(c3)F)F)S(=O)(=O)C
Canonical_SMILES	O=C1OC(C(=C1Oc1ccc(c(c1)F)F)c1ccc(cc1)S(=O)(=O)C)(C)C
InChI	1/C19H16F2O5S/c1-19(2)16(11-4-7-13(8-5-11)27(3,23)24)17(18(22)26-19)25-12-6-9-14(20)15(21)10-12/h4-10H,1-3H3
InChI_3D	1S/C19H16F2O5S/c1-19(2)16(11-4-7-13(8-5-11)27(3,23)24)17(18(22)26-19)25-12-6-9-14(20)15(21)10-12/h4-10H,1-3H3
AuxInfo	1/0/N:17,18,19,1,2,3,5,6,4,7,8,9,12,10,11,13,14,15,16,25,26,20,21,22,24,23,27/E:(1,2)(4,5)(7,8)(23,24)/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOFFSHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3d7;s4;s7d10;s5d6;s8;d13;s14;s13;s16;s16;;d15;;;s15s16;s9s14;s10;s11;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:2.0213,-1.3108,0;.6164,-2.3289,0;-3.9206,-1.4305,0;-4.9154,-1.3289,0;2.6111,-2.1247,0;1.2063,-3.1429,0;-3.7395,.2952,0;1.0269,-1.417,0;-3.3305,-.623,0;-5.3244,-.4107,0;-4.7385,.406,0;2.2066,-3.0449,0;;-1.0015,0,0;-1.308,.9518,0;.3118,.9518,0;1.1884,2.4664,0;1.2246,.5435,0;3.3803,-4.6643,0;-2.2592,1.2604,0;3.6032,-3.2678,0;1.9837,-4.4414,0;-.5007,1.5426,0;-1.5903,-.8082,0;-6.3192,-.3093,0;-5.1454,1.3195,0;2.7934,-3.8546,0;2.2245,-.854,0;.119,-2.3799,0;-3.7171,-1.8872,0;-5.2087,-1.7339,0;3.1083,-2.0716,0;1.001,-3.5988,0;-3.4445,.6989,0;1.6212,2.216,0;.7557,2.7169,0;1.4389,2.8992,0;1.0205,.0871,0;1.4288,.9999,0;1.6811,.3393,0;3.7851,-4.3709,0;2.9754,-4.9577,0;3.6737,-5.0692,0;
Duplicates	CHEMBL110401
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110401.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110401.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110250-0000110499/CHEMBL110401.sdf