CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL107088 (7528)

Formula C₂₀H₂₀O₅S

MW 372.43

InChIKey ILKNRFAZXMWVEA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 46

Number_Heavy_Atoms 26

Number_Rings 3

Number_Bonds 48

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 3.89

logP 4.6048

PSA 78.05

MR 99.043

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -144.90949

PM7_Total_Energy_ev -4378.83295

PM7_Electronic_Energy_ev -35552.14786

PM7_Dipole_Debye 3.58535

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.548

PM7_LUMO_Energy_ev -1.013

PM7_COSMO_Area_square_ang 343.81

PM7_COSMO_Volue_cubic_ang 443.13

PM7_Electron_Affinity_ev 1.013

PM7_Ionization_Energy_ev 9.548

PM7_Energy_Gap_ev 8.535

PM7_Global_Hardness_ev 4.2675

PM7_Global_Softness_ev 0.23432923257176333

PM7_Chemical_Potential_ev -5.2805

PM7_Electronigativity_ev 5.2805

PM7_Back_Donation_Energy_ev -1.066875

PM7_Electrophilicity_ev 3.266980697129467

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

SMILES c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3ccc(cc3)C)S(=O)(=O)C

Canonical_SMILES Cc1ccc(cc1)OC1=C(c2ccc(cc2)S(=O)(=O)C)C(OC1=O)(C)C

InChI 1/C20H20O5S/c1-13-5-9-15(10-6-13)24-18-17(20(2,3)25-19(18)21)14-7-11-16(12-8-14)26(4,22)23/h5-12H,1-4H3

InChI_3D 1S/C20H20O5S/c1-13-5-9-15(10-6-13)24-18-17(20(2,3)25-19(18)21)14-7-11-16(12-8-14)26(4,22)23/h5-12H,1-4H3

AuxInfo 1/0/N:17,18,19,20,3,4,1,2,5,6,7,8,10,9,11,12,13,14,15,16,21,22,23,25,24,26/E:(2,3)(5,6)(7,8)(9,10)(11,12)(22,23)/CRV:26.6/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;d13;s14;s13;s10;s16;s16;;d15;;;s15s16;s11s14;s12s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:2.0213,-1.3108,0;.6164,-2.3289,0;-4.9267,-1.3256,0;-4.7431,.3997,0;-3.9272,-1.4319,0;-3.7436,.2933,0;2.6111,-2.1247,0;1.2063,-3.1429,0;1.0269,-1.417,0;-5.3296,-.4103,0;-3.3305,-.623,0;2.2066,-3.0449,0;;-1.0015,0,0;-1.308,.9518,0;.3118,.9518,0;-6.324,-.3044,0;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;2.2245,-.854,0;.119,-2.3799,0;-5.2217,-1.7292,0;-4.9465,.8564,0;-3.7258,-1.8896,0;-3.4503,.6983,0;3.1083,-2.0716,0;1.001,-3.5988,0;-6.3769,-.8016,0;-6.2711,.1928,0;-6.8212,-.2515,0;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 CHEMBL107088

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107088.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107088.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107088.sdf

Formula	C₂₀H₂₀O₅S
MW	372.43
InChIKey	ILKNRFAZXMWVEA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	46
Number_Heavy_Atoms	26
Number_Rings	3
Number_Bonds	48
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	3.89
logP	4.6048
PSA	78.05
MR	99.043
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-144.90949
PM7_Total_Energy_ev	-4378.83295
PM7_Electronic_Energy_ev	-35552.14786
PM7_Dipole_Debye	3.58535
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.548
PM7_LUMO_Energy_ev	-1.013
PM7_COSMO_Area_square_ang	343.81
PM7_COSMO_Volue_cubic_ang	443.13
PM7_Electron_Affinity_ev	1.013
PM7_Ionization_Energy_ev	9.548
PM7_Energy_Gap_ev	8.535
PM7_Global_Hardness_ev	4.2675
PM7_Global_Softness_ev	0.23432923257176333
PM7_Chemical_Potential_ev	-5.2805
PM7_Electronigativity_ev	5.2805
PM7_Back_Donation_Energy_ev	-1.066875
PM7_Electrophilicity_ev	3.266980697129467
OPENEYE_Name	5,5-dimethyl-3-(4-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one
SMILES	c1cc(ccc1C2=C(C(=O)OC2(C)C)Oc3ccc(cc3)C)S(=O)(=O)C
Canonical_SMILES	Cc1ccc(cc1)OC1=C(c2ccc(cc2)S(=O)(=O)C)C(OC1=O)(C)C
InChI	1/C20H20O5S/c1-13-5-9-15(10-6-13)24-18-17(20(2,3)25-19(18)21)14-7-11-16(12-8-14)26(4,22)23/h5-12H,1-4H3
InChI_3D	1S/C20H20O5S/c1-13-5-9-15(10-6-13)24-18-17(20(2,3)25-19(18)21)14-7-11-16(12-8-14)26(4,22)23/h5-12H,1-4H3
AuxInfo	1/0/N:17,18,19,20,3,4,1,2,5,6,7,8,10,9,11,12,13,14,15,16,21,22,23,25,24,26/E:(2,3)(5,6)(7,8)(9,10)(11,12)(22,23)/CRV:26.6/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:;;;d3;s4;d1;s2;s1d2;s3d4;s5d6;s7d8;s9;d13;s14;s13;s10;s16;s16;;d15;;;s15s16;s11s14;s12s20d22d23;s1;s2;s3;s4;s5;s6;s7;s8;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:2.0213,-1.3108,0;.6164,-2.3289,0;-4.9267,-1.3256,0;-4.7431,.3997,0;-3.9272,-1.4319,0;-3.7436,.2933,0;2.6111,-2.1247,0;1.2063,-3.1429,0;1.0269,-1.417,0;-5.3296,-.4103,0;-3.3305,-.623,0;2.2066,-3.0449,0;;-1.0015,0,0;-1.308,.9518,0;.3118,.9518,0;-6.324,-.3044,0;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;2.2245,-.854,0;.119,-2.3799,0;-5.2217,-1.7292,0;-4.9465,.8564,0;-3.7258,-1.8896,0;-3.4503,.6983,0;3.1083,-2.0716,0;1.001,-3.5988,0;-6.3769,-.8016,0;-6.2711,.1928,0;-6.8212,-.2515,0;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	CHEMBL107088
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107088.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107088.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000107000-0000107249/CHEMBL107088.sdf