CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL106302 (6628)

Formula C₁₉H₁₆F₂O₅S

MW 394.39

InChIKey CSYDLWAKOSNOAE-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 -223.90061

PM7_Total_Energy_ev -5133.0565

PM7_Electronic_Energy_ev -36899.31636

PM7_Dipole_Debye 1.24444

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.155

PM7_LUMO_Energy_ev -1.078

PM7_COSMO_Area_square_ang 369.47

PM7_COSMO_Volue_cubic_ang 430.89

PM7_Electron_Affinity_ev 1.078

PM7_Ionization_Energy_ev 10.155

PM7_Energy_Gap_ev 9.077

PM7_Global_Hardness_ev 4.5385

PM7_Global_Softness_ev 0.22033711578715434

PM7_Chemical_Potential_ev -5.6165

PM7_Electronigativity_ev 5.6165

PM7_Back_Donation_Energy_ev -1.134625

PM7_Electrophilicity_ev 3.4752751184312

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

SMILES c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3cc(cc(c3)F)F)S(=O)(=O)C

Canonical_SMILES O=C1OC(C(=C1Oc1cc(F)cc(c1)F)c1ccc(cc1)S(=O)(=O)C)(C)C

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

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

AuxInfo 1/0/N:17,18,19,1,2,3,4,7,5,6,8,10,11,9,12,13,14,15,16,25,26,20,21,22,24,23,27/E:(1,2)(4,5)(6,7)(9,10)(12,13)(20,21)(23,24)/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOFFSHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;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;2.6111,-2.1247,0;1.2063,-3.1429,0;-3.7374,.2905,0;-3.9236,-1.4346,0;-5.3244,-.4109,0;1.0269,-1.417,0;-3.3305,-.623,0;-4.7313,.4006,0;-4.9236,-1.3327,0;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;-5.1342,1.3159,0;-5.5136,-2.1401,0;2.7934,-3.8546,0;2.2245,-.854,0;.119,-2.3799,0;3.1083,-2.0716,0;1.001,-3.5988,0;-3.4424,.6942,0;-3.7202,-1.8914,0;-5.8214,-.3558,0;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 CHEMBL106302

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106302.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106302.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106302.sdf

Formula	C₁₉H₁₆F₂O₅S
MW	394.39
InChIKey	CSYDLWAKOSNOAE-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	-223.90061
PM7_Total_Energy_ev	-5133.0565
PM7_Electronic_Energy_ev	-36899.31636
PM7_Dipole_Debye	1.24444
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.155
PM7_LUMO_Energy_ev	-1.078
PM7_COSMO_Area_square_ang	369.47
PM7_COSMO_Volue_cubic_ang	430.89
PM7_Electron_Affinity_ev	1.078
PM7_Ionization_Energy_ev	10.155
PM7_Energy_Gap_ev	9.077
PM7_Global_Hardness_ev	4.5385
PM7_Global_Softness_ev	0.22033711578715434
PM7_Chemical_Potential_ev	-5.6165
PM7_Electronigativity_ev	5.6165
PM7_Back_Donation_Energy_ev	-1.134625
PM7_Electrophilicity_ev	3.4752751184312
OPENEYE_Name	3-(3,5-difluorophenoxy)-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILES	c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3cc(cc(c3)F)F)S(=O)(=O)C
Canonical_SMILES	O=C1OC(C(=C1Oc1cc(F)cc(c1)F)c1ccc(cc1)S(=O)(=O)C)(C)C
InChI	1/C19H16F2O5S/c1-19(2)16(11-4-6-15(7-5-11)27(3,23)24)17(18(22)26-19)25-14-9-12(20)8-13(21)10-14/h4-10H,1-3H3
InChI_3D	1S/C19H16F2O5S/c1-19(2)16(11-4-6-15(7-5-11)27(3,23)24)17(18(22)26-19)25-14-9-12(20)8-13(21)10-14/h4-10H,1-3H3
AuxInfo	1/0/N:17,18,19,1,2,3,4,7,5,6,8,10,11,9,12,13,14,15,16,25,26,20,21,22,24,23,27/E:(1,2)(4,5)(6,7)(9,10)(12,13)(20,21)(23,24)/CRV:27.6/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOFFSHHHHHHHHHHHHHHHH/rB:;d1;s2;;;;s1d2;d5s6;s5d7;d6s7;s3d4;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;2.6111,-2.1247,0;1.2063,-3.1429,0;-3.7374,.2905,0;-3.9236,-1.4346,0;-5.3244,-.4109,0;1.0269,-1.417,0;-3.3305,-.623,0;-4.7313,.4006,0;-4.9236,-1.3327,0;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;-5.1342,1.3159,0;-5.5136,-2.1401,0;2.7934,-3.8546,0;2.2245,-.854,0;.119,-2.3799,0;3.1083,-2.0716,0;1.001,-3.5988,0;-3.4424,.6942,0;-3.7202,-1.8914,0;-5.8214,-.3558,0;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	CHEMBL106302
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106302.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106302.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000106250-0000106499/CHEMBL106302.sdf