CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL108802 (9432)

Formula C₂₀H₂₀O₄S

MW 356.44

InChIKey KNHHNILXEQGEIW-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 25

Number_Rings 3

Number_Bonds 47

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.55

logP 4.5026

PSA 68.82

MR 97.358

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -113.96882

PM7_Total_Energy_ev -4084.10738

PM7_Electronic_Energy_ev -32131.47924

PM7_Dipole_Debye 2.49113

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.767

PM7_LUMO_Energy_ev -0.887

PM7_COSMO_Area_square_ang 348.55

PM7_COSMO_Volue_cubic_ang 421.91

PM7_Electron_Affinity_ev 0.887

PM7_Ionization_Energy_ev 9.767

PM7_Energy_Gap_ev 8.88

PM7_Global_Hardness_ev 4.44

PM7_Global_Softness_ev 0.22522522522522523

PM7_Chemical_Potential_ev -5.327

PM7_Electronigativity_ev 5.327

PM7_Back_Donation_Energy_ev -1.11

PM7_Electrophilicity_ev 3.195600112612613

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

SMILES c1ccc(cc1)CC2=C(C(OC2=O)(C)C)c3ccc(cc3)S(=O)(=O)C

Canonical_SMILES O=C1OC(C(=C1Cc1ccccc1)c1ccc(cc1)S(=O)(=O)C)(C)C

InChI 1/C20H20O4S/c1-20(2)18(15-9-11-16(12-10-15)25(3,22)23)17(19(21)24-20)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3

InChI_3D 1S/C20H20O4S/c1-20(2)18(15-9-11-16(12-10-15)25(3,22)23)17(19(21)24-20)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3

AuxInfo 1/0/N:17,18,19,1,2,3,6,7,4,5,8,9,20,11,10,12,14,13,15,16,21,22,23,24,25/E:(1,2)(5,6)(7,8)(9,10)(11,12)(22,23)/CRV:25.6/rA:45nCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;s14;s13;s16;s16;;s11s14;d15;;;s15s16;s12s19d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:-3.363,-3.2414,0;-3.7712,-2.3285,0;-2.3689,-3.3501,0;2.0213,-1.3108,0;.6164,-2.3289,0;-3.1793,-1.516,0;-1.777,-2.5377,0;2.6111,-2.1247,0;1.2063,-3.1429,0;1.0269,-1.417,0;-2.1792,-1.6165,0;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;-1.5903,-.8082,0;-2.2592,1.2604,0;3.6032,-3.2678,0;1.9837,-4.4414,0;-.5007,1.5426,0;2.7934,-3.8546,0;-3.6574,-3.6455,0;-4.2685,-2.2763,0;-2.1668,-3.8074,0;2.2245,-.854,0;.119,-2.3799,0;-3.3834,-1.0596,0;-1.28,-2.592,0;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;-1.9945,-.5138,0;-1.1862,-1.1027,0;

Duplicates CHEMBL108802

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108802.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108802.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108802.sdf

Formula	C₂₀H₂₀O₄S
MW	356.44
InChIKey	KNHHNILXEQGEIW-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	25
Number_Rings	3
Number_Bonds	47
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.55
logP	4.5026
PSA	68.82
MR	97.358
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-113.96882
PM7_Total_Energy_ev	-4084.10738
PM7_Electronic_Energy_ev	-32131.47924
PM7_Dipole_Debye	2.49113
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.767
PM7_LUMO_Energy_ev	-0.887
PM7_COSMO_Area_square_ang	348.55
PM7_COSMO_Volue_cubic_ang	421.91
PM7_Electron_Affinity_ev	0.887
PM7_Ionization_Energy_ev	9.767
PM7_Energy_Gap_ev	8.88
PM7_Global_Hardness_ev	4.44
PM7_Global_Softness_ev	0.22522522522522523
PM7_Chemical_Potential_ev	-5.327
PM7_Electronigativity_ev	5.327
PM7_Back_Donation_Energy_ev	-1.11
PM7_Electrophilicity_ev	3.195600112612613
OPENEYE_Name	3-benzyl-5,5-dimethyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILES	c1ccc(cc1)CC2=C(C(OC2=O)(C)C)c3ccc(cc3)S(=O)(=O)C
Canonical_SMILES	O=C1OC(C(=C1Cc1ccccc1)c1ccc(cc1)S(=O)(=O)C)(C)C
InChI	1/C20H20O4S/c1-20(2)18(15-9-11-16(12-10-15)25(3,22)23)17(19(21)24-20)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
InChI_3D	1S/C20H20O4S/c1-20(2)18(15-9-11-16(12-10-15)25(3,22)23)17(19(21)24-20)13-14-7-5-4-6-8-14/h4-12H,13H2,1-3H3
AuxInfo	1/0/N:17,18,19,1,2,3,6,7,4,5,8,9,20,11,10,12,14,13,15,16,21,22,23,24,25/E:(1,2)(5,6)(7,8)(9,10)(11,12)(22,23)/CRV:25.6/rA:45nCCCCCCCCCCCCCCCCCCCCOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;;s2;d3;d4;s5;s4d5;d6s7;s8d9;s10;d13;s14;s13;s16;s16;;s11s14;d15;;;s15s16;s12s19d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s9;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;/rC:-3.363,-3.2414,0;-3.7712,-2.3285,0;-2.3689,-3.3501,0;2.0213,-1.3108,0;.6164,-2.3289,0;-3.1793,-1.516,0;-1.777,-2.5377,0;2.6111,-2.1247,0;1.2063,-3.1429,0;1.0269,-1.417,0;-2.1792,-1.6165,0;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;-1.5903,-.8082,0;-2.2592,1.2604,0;3.6032,-3.2678,0;1.9837,-4.4414,0;-.5007,1.5426,0;2.7934,-3.8546,0;-3.6574,-3.6455,0;-4.2685,-2.2763,0;-2.1668,-3.8074,0;2.2245,-.854,0;.119,-2.3799,0;-3.3834,-1.0596,0;-1.28,-2.592,0;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;-1.9945,-.5138,0;-1.1862,-1.1027,0;
Duplicates	CHEMBL108802
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108802.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108802.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000108750-0000108999/CHEMBL108802.sdf