CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL111904 (13004)

Formula C₁₇H₂₂O₅S

MW 338.42

InChIKey FZYAFLPJDVKKQI-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 45

Number_Heavy_Atoms 23

Number_Rings 2

Number_Bonds 46

Rotat_Bonds 5

Unbranched_Chain 2

Chiral_Centers 1

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 3.39

logP 4.0325

PSA 78.05

MR 88.377

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -184.75783

PM7_Total_Energy_ev -4038.11996

PM7_Electronic_Energy_ev -30871.50969

PM7_Dipole_Debye 4.05189

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.658

PM7_LUMO_Energy_ev -0.815

PM7_COSMO_Area_square_ang 342.23

PM7_COSMO_Volue_cubic_ang 400.35

PM7_Electron_Affinity_ev 0.815

PM7_Ionization_Energy_ev 9.658

PM7_Energy_Gap_ev 8.843

PM7_Global_Hardness_ev 4.4215

PM7_Global_Softness_ev 0.22616759018432658

PM7_Chemical_Potential_ev -5.2365

PM7_Electronigativity_ev 5.2365

PM7_Back_Donation_Energy_ev -1.105375

PM7_Electrophilicity_ev 3.100863083795092

OPENEYE_Name (5~{R})-5-ethyl-3-isopropoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one

SMILES c1cc(ccc1C2=C(C(=O)OC2(C)CC)OC(C)C)S(=O)(=O)C

Canonical_SMILES CC[C@@]1(C)OC(=O)C(=C1c1ccc(cc1)S(=O)(=O)C)OC(C)C

InChI 1/C17H22O5S/c1-6-17(4)14(15(16(18)22-17)21-11(2)3)12-7-9-13(10-8-12)23(5,19)20/h7-11H,6H2,1-5H3

InChI_3D 1S/C17H22O5S/c1-6-17(4)14(15(16(18)22-17)21-11(2)3)12-7-9-13(10-8-12)23(5,19)20/h7-11H,6H2,1-5H3/t17-/m1/s1

AuxInfo 1/0/N:12,13,14,11,15,16,1,2,3,4,17,5,6,7,8,9,10,18,19,20,22,21,23/E:(2,3)(7,8)(9,10)(19,20)/CRV:23.6/rA:45cCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;s8;s7;s10;;;;;s10s12;s13s14;d9;;;s9s10;s8s17;s6s15d19d20;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:2.0213,-1.3108,0;.6164,-2.3289,0;2.6111,-2.1247,0;1.2063,-3.1429,0;1.0269,-1.417,0;2.2066,-3.0449,0;;-1.0015,0,0;-1.308,.9518,0;.3118,.9518,0;1.2246,.5435,0;1.6893,3.3319,0;-3.5791,-.5966,0;-2.6906,-1.6968,0;3.3803,-4.6643,0;1.1884,2.4664,0;-2.5847,-.7024,0;-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;3.1083,-2.0716,0;1.001,-3.5988,0;1.0205,.0871,0;1.4288,.9999,0;1.6811,.3393,0;1.2566,3.5824,0;2.1221,3.0814,0;1.9398,3.7647,0;-3.5262,-.0994,0;-3.632,-1.0938,0;-4.0763,-.5437,0;-3.1878,-1.6439,0;-2.1934,-1.7497,0;-2.7435,-2.194,0;3.7851,-4.3709,0;2.9754,-4.9577,0;3.6737,-5.0692,0;1.6212,2.216,0;.7557,2.7169,0;-2.5318,-.2052,0;

Duplicates CHEMBL111904;CHEMBL443278

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111904.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111904.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111904.sdf

Formula	C₁₇H₂₂O₅S
MW	338.42
InChIKey	FZYAFLPJDVKKQI-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	45
Number_Heavy_Atoms	23
Number_Rings	2
Number_Bonds	46
Rotat_Bonds	5
Unbranched_Chain	2
Chiral_Centers	1
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	3.39
logP	4.0325
PSA	78.05
MR	88.377
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-184.75783
PM7_Total_Energy_ev	-4038.11996
PM7_Electronic_Energy_ev	-30871.50969
PM7_Dipole_Debye	4.05189
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.658
PM7_LUMO_Energy_ev	-0.815
PM7_COSMO_Area_square_ang	342.23
PM7_COSMO_Volue_cubic_ang	400.35
PM7_Electron_Affinity_ev	0.815
PM7_Ionization_Energy_ev	9.658
PM7_Energy_Gap_ev	8.843
PM7_Global_Hardness_ev	4.4215
PM7_Global_Softness_ev	0.22616759018432658
PM7_Chemical_Potential_ev	-5.2365
PM7_Electronigativity_ev	5.2365
PM7_Back_Donation_Energy_ev	-1.105375
PM7_Electrophilicity_ev	3.100863083795092
OPENEYE_Name	(5~{R})-5-ethyl-3-isopropoxy-5-methyl-4-(4-methylsulfonylphenyl)furan-2-one
SMILES	c1cc(ccc1C2=C(C(=O)OC2(C)CC)OC(C)C)S(=O)(=O)C
Canonical_SMILES	CC[C@@]1(C)OC(=O)C(=C1c1ccc(cc1)S(=O)(=O)C)OC(C)C
InChI	1/C17H22O5S/c1-6-17(4)14(15(16(18)22-17)21-11(2)3)12-7-9-13(10-8-12)23(5,19)20/h7-11H,6H2,1-5H3
InChI_3D	1S/C17H22O5S/c1-6-17(4)14(15(16(18)22-17)21-11(2)3)12-7-9-13(10-8-12)23(5,19)20/h7-11H,6H2,1-5H3/t17-/m1/s1
AuxInfo	1/0/N:12,13,14,11,15,16,1,2,3,4,17,5,6,7,8,9,10,18,19,20,22,21,23/E:(2,3)(7,8)(9,10)(19,20)/CRV:23.6/rA:45cCCCCCCCCCCCCCCCCCOOOOOSHHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;s3d4;s5;d7;s8;s7;s10;;;;;s10s12;s13s14;d9;;;s9s10;s8s17;s6s15d19d20;s1;s2;s3;s4;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s17;/rC:2.0213,-1.3108,0;.6164,-2.3289,0;2.6111,-2.1247,0;1.2063,-3.1429,0;1.0269,-1.417,0;2.2066,-3.0449,0;;-1.0015,0,0;-1.308,.9518,0;.3118,.9518,0;1.2246,.5435,0;1.6893,3.3319,0;-3.5791,-.5966,0;-2.6906,-1.6968,0;3.3803,-4.6643,0;1.1884,2.4664,0;-2.5847,-.7024,0;-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;3.1083,-2.0716,0;1.001,-3.5988,0;1.0205,.0871,0;1.4288,.9999,0;1.6811,.3393,0;1.2566,3.5824,0;2.1221,3.0814,0;1.9398,3.7647,0;-3.5262,-.0994,0;-3.632,-1.0938,0;-4.0763,-.5437,0;-3.1878,-1.6439,0;-2.1934,-1.7497,0;-2.7435,-2.194,0;3.7851,-4.3709,0;2.9754,-4.9577,0;3.6737,-5.0692,0;1.6212,2.216,0;.7557,2.7169,0;-2.5318,-.2052,0;
Duplicates	CHEMBL111904;CHEMBL443278
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111904.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111904.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000111750-0000111999/CHEMBL111904.sdf