CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109177 (9840)

Formula C₁₉H₁₈O₅S

MW 358.41

InChIKey OEUFTIBZEDUUCK-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 43

Number_Heavy_Atoms 25

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 3.6

logP 4.2964

PSA 78.05

MR 94.077

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -131.92146

PM7_Total_Energy_ev -4228.70774

PM7_Electronic_Energy_ev -31997.15346

PM7_Dipole_Debye 3.07805

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.556

PM7_LUMO_Energy_ev -0.833

PM7_COSMO_Area_square_ang 354.32

PM7_COSMO_Volue_cubic_ang 414.1

PM7_Electron_Affinity_ev 0.833

PM7_Ionization_Energy_ev 9.556

PM7_Energy_Gap_ev 8.723

PM7_Global_Hardness_ev 4.3615

PM7_Global_Softness_ev 0.22927891780350798

PM7_Chemical_Potential_ev -5.1945

PM7_Electronigativity_ev 5.1945

PM7_Back_Donation_Energy_ev -1.090375

PM7_Electrophilicity_ev 3.0932970594978793

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

SMILES c1ccc(cc1)OC2=C(C(OC2=O)(C)C)c3ccc(cc3)S(=O)(=O)C

Canonical_SMILES O=C1OC(C(=C1Oc1ccccc1)c1ccc(cc1)S(=O)(=O)C)(C)C

InChI 1/C19H18O5S/c1-19(2)16(13-9-11-15(12-10-13)25(3,21)22)17(18(20)24-19)23-14-7-5-4-6-8-14/h4-12H,1-3H3

InChI_3D 1S/C19H18O5S/c1-19(2)16(13-9-11-15(12-10-13)25(3,21)22)17(18(20)24-19)23-14-7-5-4-6-8-14/h4-12H,1-3H3

AuxInfo 1/0/N:17,18,19,1,2,3,6,7,4,5,8,9,10,11,12,13,14,15,16,20,21,22,24,23,25/E:(1,2)(5,6)(7,8)(9,10)(11,12)(21,22)/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;s14;s13;s16;s16;;d15;;;s15s16;s11s14;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-5.3296,-.4103,0;-4.7431,.3997,0;-4.9267,-1.3256,0;2.0213,-1.3108,0;.6164,-2.3289,0;-3.7436,.2933,0;-3.9272,-1.4319,0;2.6111,-2.1247,0;1.2063,-3.1429,0;1.0269,-1.417,0;-3.3305,-.623,0;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;2.7934,-3.8546,0;-5.8268,-.3574,0;-4.9465,.8565,0;-5.2217,-1.7292,0;2.2245,-.854,0;.119,-2.3799,0;-3.4503,.6983,0;-3.7258,-1.8896,0;3.1083,-2.0716,0;1.001,-3.5988,0;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 CHEMBL109177

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109177.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109177.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109177.sdf

Formula	C₁₉H₁₈O₅S
MW	358.41
InChIKey	OEUFTIBZEDUUCK-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	43
Number_Heavy_Atoms	25
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	3.6
logP	4.2964
PSA	78.05
MR	94.077
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-131.92146
PM7_Total_Energy_ev	-4228.70774
PM7_Electronic_Energy_ev	-31997.15346
PM7_Dipole_Debye	3.07805
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.556
PM7_LUMO_Energy_ev	-0.833
PM7_COSMO_Area_square_ang	354.32
PM7_COSMO_Volue_cubic_ang	414.1
PM7_Electron_Affinity_ev	0.833
PM7_Ionization_Energy_ev	9.556
PM7_Energy_Gap_ev	8.723
PM7_Global_Hardness_ev	4.3615
PM7_Global_Softness_ev	0.22927891780350798
PM7_Chemical_Potential_ev	-5.1945
PM7_Electronigativity_ev	5.1945
PM7_Back_Donation_Energy_ev	-1.090375
PM7_Electrophilicity_ev	3.0932970594978793
OPENEYE_Name	5,5-dimethyl-4-(4-methylsulfonylphenyl)-3-phenoxy-furan-2-one
SMILES	c1ccc(cc1)OC2=C(C(OC2=O)(C)C)c3ccc(cc3)S(=O)(=O)C
Canonical_SMILES	O=C1OC(C(=C1Oc1ccccc1)c1ccc(cc1)S(=O)(=O)C)(C)C
InChI	1/C19H18O5S/c1-19(2)16(13-9-11-15(12-10-13)25(3,21)22)17(18(20)24-19)23-14-7-5-4-6-8-14/h4-12H,1-3H3
InChI_3D	1S/C19H18O5S/c1-19(2)16(13-9-11-15(12-10-13)25(3,21)22)17(18(20)24-19)23-14-7-5-4-6-8-14/h4-12H,1-3H3
AuxInfo	1/0/N:17,18,19,1,2,3,6,7,4,5,8,9,10,11,12,13,14,15,16,20,21,22,24,23,25/E:(1,2)(5,6)(7,8)(9,10)(11,12)(21,22)/CRV:25.6/rA:43nCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;s14;s13;s16;s16;;d15;;;s15s16;s11s14;s12s19d21d22;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-5.3296,-.4103,0;-4.7431,.3997,0;-4.9267,-1.3256,0;2.0213,-1.3108,0;.6164,-2.3289,0;-3.7436,.2933,0;-3.9272,-1.4319,0;2.6111,-2.1247,0;1.2063,-3.1429,0;1.0269,-1.417,0;-3.3305,-.623,0;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;2.7934,-3.8546,0;-5.8268,-.3574,0;-4.9465,.8565,0;-5.2217,-1.7292,0;2.2245,-.854,0;.119,-2.3799,0;-3.4503,.6983,0;-3.7258,-1.8896,0;3.1083,-2.0716,0;1.001,-3.5988,0;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	CHEMBL109177
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109177.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109177.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109177.sdf