CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109047 (9693)

Formula C₂₀H₂₀O₅S

MW 372.43

InChIKey KMZIBRMKHUHDPP-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 -140.52174

PM7_Total_Energy_ev -4378.79118

PM7_Electronic_Energy_ev -34397.24988

PM7_Dipole_Debye 5.24143

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.354

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 367.73

PM7_COSMO_Volue_cubic_ang 437.84

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 9.354

PM7_Energy_Gap_ev 8.429

PM7_Global_Hardness_ev 4.2145

PM7_Global_Softness_ev 0.23727607070826906

PM7_Chemical_Potential_ev -5.1395

PM7_Electronigativity_ev 5.1395

PM7_Back_Donation_Energy_ev -1.053625

PM7_Electrophilicity_ev 3.1337596689998812

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

SMILES c1ccc(c(c1)C)OC2=C(C(OC2=O)(C)C)c3ccc(cc3)S(=O)(=O)C

Canonical_SMILES O=C1OC(C(=C1Oc1ccccc1C)c1ccc(cc1)S(=O)(=O)C)(C)C

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

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

AuxInfo 1/0/N:17,18,19,20,1,2,5,6,3,4,7,8,10,9,12,11,13,14,15,16,21,22,23,25,24,26/E:(2,3)(9,10)(11,12)(22,23)/CRV:26.6/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;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:-5.3296,-.4103,0;-4.7431,.3997,0;2.0213,-1.3108,0;.6164,-2.3289,0;-4.9267,-1.3256,0;-3.7436,.2933,0;2.6111,-2.1247,0;1.2063,-3.1429,0;1.0269,-1.417,0;-3.9272,-1.4319,0;-3.3305,-.623,0;2.2066,-3.0449,0;;-1.0015,0,0;-1.308,.9518,0;.3118,.9518,0;-3.5243,-2.3472,0;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;2.2245,-.854,0;.119,-2.3799,0;-5.2217,-1.7292,0;-3.4503,.6983,0;3.1083,-2.0716,0;1.001,-3.5988,0;-3.0667,-2.1458,0;-3.982,-2.5486,0;-3.3229,-2.8048,0;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 CHEMBL109047

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109047.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109047.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109047.sdf

Formula	C₂₀H₂₀O₅S
MW	372.43
InChIKey	KMZIBRMKHUHDPP-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	-140.52174
PM7_Total_Energy_ev	-4378.79118
PM7_Electronic_Energy_ev	-34397.24988
PM7_Dipole_Debye	5.24143
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.354
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	367.73
PM7_COSMO_Volue_cubic_ang	437.84
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	9.354
PM7_Energy_Gap_ev	8.429
PM7_Global_Hardness_ev	4.2145
PM7_Global_Softness_ev	0.23727607070826906
PM7_Chemical_Potential_ev	-5.1395
PM7_Electronigativity_ev	5.1395
PM7_Back_Donation_Energy_ev	-1.053625
PM7_Electrophilicity_ev	3.1337596689998812
OPENEYE_Name	5,5-dimethyl-3-(2-methylphenoxy)-4-(4-methylsulfonylphenyl)furan-2-one
SMILES	c1ccc(c(c1)C)OC2=C(C(OC2=O)(C)C)c3ccc(cc3)S(=O)(=O)C
Canonical_SMILES	O=C1OC(C(=C1Oc1ccccc1C)c1ccc(cc1)S(=O)(=O)C)(C)C
InChI	1/C20H20O5S/c1-13-7-5-6-8-16(13)24-18-17(20(2,3)25-19(18)21)14-9-11-15(12-10-14)26(4,22)23/h5-12H,1-4H3
InChI_3D	1S/C20H20O5S/c1-13-7-5-6-8-16(13)24-18-17(20(2,3)25-19(18)21)14-9-11-15(12-10-14)26(4,22)23/h5-12H,1-4H3
AuxInfo	1/0/N:17,18,19,20,1,2,5,6,3,4,7,8,10,9,12,11,13,14,15,16,21,22,23,25,24,26/E:(2,3)(9,10)(11,12)(22,23)/CRV:26.6/rA:46nCCCCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHH/rB:d1;;;s1;s2;d3;s4;s3d4;d5;d6s10;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:-5.3296,-.4103,0;-4.7431,.3997,0;2.0213,-1.3108,0;.6164,-2.3289,0;-4.9267,-1.3256,0;-3.7436,.2933,0;2.6111,-2.1247,0;1.2063,-3.1429,0;1.0269,-1.417,0;-3.9272,-1.4319,0;-3.3305,-.623,0;2.2066,-3.0449,0;;-1.0015,0,0;-1.308,.9518,0;.3118,.9518,0;-3.5243,-2.3472,0;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;2.2245,-.854,0;.119,-2.3799,0;-5.2217,-1.7292,0;-3.4503,.6983,0;3.1083,-2.0716,0;1.001,-3.5988,0;-3.0667,-2.1458,0;-3.982,-2.5486,0;-3.3229,-2.8048,0;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	CHEMBL109047
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109047.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109047.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109000-0000109249/CHEMBL109047.sdf