CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110836 (11729)

Formula C₁₉H₁₆F₂O₅S

MW 394.39

InChIKey VGLWOZUXEPKTLV-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 -225.38648

PM7_Total_Energy_ev -5132.94788

PM7_Electronic_Energy_ev -38986.61941

PM7_Dipole_Debye 2.69934

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.102

PM7_LUMO_Energy_ev -1.245

PM7_COSMO_Area_square_ang 338.92

PM7_COSMO_Volue_cubic_ang 438.18

PM7_Electron_Affinity_ev 1.245

PM7_Ionization_Energy_ev 10.102

PM7_Energy_Gap_ev 8.857

PM7_Global_Hardness_ev 4.4285

PM7_Global_Softness_ev 0.2258100937111889

PM7_Chemical_Potential_ev -5.6735

PM7_Electronigativity_ev 5.6735

PM7_Back_Donation_Energy_ev -1.107125

PM7_Electrophilicity_ev 3.6342556452523427

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

SMILES c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3ccc(cc3F)F)S(=O)(=O)C

Canonical_SMILES Fc1ccc(c(c1)F)OC1=C(c2ccc(cc2)S(=O)(=O)C)C(OC1=O)(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)25-15-9-6-12(20)10-14(15)21/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)25-15-9-6-12(20)10-14(15)21/h4-10H,1-3H3

AuxInfo 1/0/N:17,18,19,1,2,4,5,6,3,7,8,10,12,11,9,13,14,15,16,25,26,20,21,22,24,23,27/E:(1,2)(4,5)(7,8)(23,24)/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOFFSHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s4d7;s7d9;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;-3.7355,.297,0;-4.7299,.4029,0;2.6111,-2.1247,0;1.2063,-3.1429,0;-4.9185,-1.322,0;1.0269,-1.417,0;-3.3305,-.623,0;-5.3234,-.4019,0;-3.92,-1.4372,0;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;-6.3174,-.2917,0;-3.5172,-2.3525,0;2.7934,-3.8546,0;2.2245,-.854,0;.119,-2.3799,0;-3.4404,.7007,0;-4.9313,.8605,0;3.1083,-2.0716,0;1.001,-3.5988,0;-5.2153,-1.7243,0;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 CHEMBL110836

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110836.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110836.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110836.sdf

Formula	C₁₉H₁₆F₂O₅S
MW	394.39
InChIKey	VGLWOZUXEPKTLV-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	-225.38648
PM7_Total_Energy_ev	-5132.94788
PM7_Electronic_Energy_ev	-38986.61941
PM7_Dipole_Debye	2.69934
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.102
PM7_LUMO_Energy_ev	-1.245
PM7_COSMO_Area_square_ang	338.92
PM7_COSMO_Volue_cubic_ang	438.18
PM7_Electron_Affinity_ev	1.245
PM7_Ionization_Energy_ev	10.102
PM7_Energy_Gap_ev	8.857
PM7_Global_Hardness_ev	4.4285
PM7_Global_Softness_ev	0.2258100937111889
PM7_Chemical_Potential_ev	-5.6735
PM7_Electronigativity_ev	5.6735
PM7_Back_Donation_Energy_ev	-1.107125
PM7_Electrophilicity_ev	3.6342556452523427
OPENEYE_Name	3-(2,4-difluorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILES	c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3ccc(cc3F)F)S(=O)(=O)C
Canonical_SMILES	Fc1ccc(c(c1)F)OC1=C(c2ccc(cc2)S(=O)(=O)C)C(OC1=O)(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)25-15-9-6-12(20)10-14(15)21/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)25-15-9-6-12(20)10-14(15)21/h4-10H,1-3H3
AuxInfo	1/0/N:17,18,19,1,2,4,5,6,3,7,8,10,12,11,9,13,14,15,16,25,26,20,21,22,24,23,27/E:(1,2)(4,5)(7,8)(23,24)/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOFFSHHHHHHHHHHHHHHHH/rB:;;d3;d1;s2;;s1d2;s3;s4d7;s7d9;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;-3.7355,.297,0;-4.7299,.4029,0;2.6111,-2.1247,0;1.2063,-3.1429,0;-4.9185,-1.322,0;1.0269,-1.417,0;-3.3305,-.623,0;-5.3234,-.4019,0;-3.92,-1.4372,0;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;-6.3174,-.2917,0;-3.5172,-2.3525,0;2.7934,-3.8546,0;2.2245,-.854,0;.119,-2.3799,0;-3.4404,.7007,0;-4.9313,.8605,0;3.1083,-2.0716,0;1.001,-3.5988,0;-5.2153,-1.7243,0;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	CHEMBL110836
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110836.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110836.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110750-0000110999/CHEMBL110836.sdf