CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08627 (8243)

Formula C₁₂H₁₆O₂S

MW 224.32

InChIKey FVTQYHVYLPKMOX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 15

Number_Rings 1

Number_Bonds 31

Rotat_Bonds 3

Unbranched_Chain 3

Chiral_Centers 1

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.33

logP 3.3729

PSA 62.6

MR 65.6628

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -60.97998

PM7_Total_Energy_ev -2456.94891

PM7_Electronic_Energy_ev -15382.69787

PM7_Dipole_Debye 6.06409

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.129

PM7_LUMO_Energy_ev -0.656

PM7_COSMO_Area_square_ang 256.29

PM7_COSMO_Volue_cubic_ang 284.51

PM7_Electron_Affinity_ev 0.656

PM7_Ionization_Energy_ev 9.129

PM7_Energy_Gap_ev 8.473

PM7_Global_Hardness_ev 4.2365

PM7_Global_Softness_ev 0.2360439041661749

PM7_Chemical_Potential_ev -4.8925

PM7_Electronigativity_ev 4.8925

PM7_Back_Donation_Energy_ev -1.059125

PM7_Electrophilicity_ev 2.8250390947716277

OPENEYE_Name (5~{R})-4-hydroxy-3,5-dimethyl-5-[(1~{E},3~{E})-2-methylpenta-1,3-dienyl]thiophen-2-one

SMILES C1(=C(C(SC1=O)(C=C(C=CC)C)C)O)C

Canonical_SMILES C/C=C/C(=C/[C@@]1(C)SC(=O)C(=C1O)C)/C

InChI 1/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,13H,1-4H3

InChI_3D 1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,13H,1-4H3/b6-5+,8-7+/t12-/m1/s1

AuxInfo 1/0/N:10,11,9,12,6,4,5,7,1,2,3,8,14,13,15/rA:31cCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;;w4;s4w5;s2s5;s1;s6;s7;s8;d3;s2;s3s8;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;/rC:;1.0015,0,0;-.3065,.9518,0;.3151,2.6849,0;1.8142,1.8173,0;-.1839,3.5515,0;1.3151,2.6838,0;1.3133,.9518,0;-.5888,-.8082,0;-1.1839,3.5525,0;1.8161,3.5493,0;2.2261,.5435,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;.0647,2.2522,0;2.3142,1.8168,0;.0665,3.9842,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-1.1845,3.0525,0;-1.6839,3.5531,0;-1.1834,4.0525,0;2.2488,3.2989,0;1.3833,3.7998,0;2.0665,3.9821,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;1.3844,-1.2663,0;

Duplicates DB08627

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08627.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08627.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08627.sdf

Formula	C₁₂H₁₆O₂S
MW	224.32
InChIKey	FVTQYHVYLPKMOX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	15
Number_Rings	1
Number_Bonds	31
Rotat_Bonds	3
Unbranched_Chain	3
Chiral_Centers	1
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.33
logP	3.3729
PSA	62.6
MR	65.6628
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-60.97998
PM7_Total_Energy_ev	-2456.94891
PM7_Electronic_Energy_ev	-15382.69787
PM7_Dipole_Debye	6.06409
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.129
PM7_LUMO_Energy_ev	-0.656
PM7_COSMO_Area_square_ang	256.29
PM7_COSMO_Volue_cubic_ang	284.51
PM7_Electron_Affinity_ev	0.656
PM7_Ionization_Energy_ev	9.129
PM7_Energy_Gap_ev	8.473
PM7_Global_Hardness_ev	4.2365
PM7_Global_Softness_ev	0.2360439041661749
PM7_Chemical_Potential_ev	-4.8925
PM7_Electronigativity_ev	4.8925
PM7_Back_Donation_Energy_ev	-1.059125
PM7_Electrophilicity_ev	2.8250390947716277
OPENEYE_Name	(5~{R})-4-hydroxy-3,5-dimethyl-5-[(1~{E},3~{E})-2-methylpenta-1,3-dienyl]thiophen-2-one
SMILES	C1(=C(C(SC1=O)(C=C(C=CC)C)C)O)C
Canonical_SMILES	C/C=C/C(=C/[C@@]1(C)SC(=O)C(=C1O)C)/C
InChI	1/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,13H,1-4H3
InChI_3D	1S/C12H16O2S/c1-5-6-8(2)7-12(4)10(13)9(3)11(14)15-12/h5-7,13H,1-4H3/b6-5+,8-7+/t12-/m1/s1
AuxInfo	1/0/N:10,11,9,12,6,4,5,7,1,2,3,8,14,13,15/rA:31cCCCCCCCCCCCCOOSHHHHHHHHHHHHHHHH/rB:d1;s1;;;w4;s4w5;s2s5;s1;s6;s7;s8;d3;s2;s3s8;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s14;/rC:;1.0015,0,0;-.3065,.9518,0;.3151,2.6849,0;1.8142,1.8173,0;-.1839,3.5515,0;1.3151,2.6838,0;1.3133,.9518,0;-.5888,-.8082,0;-1.1839,3.5525,0;1.8161,3.5493,0;2.2261,.5435,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;.0647,2.2522,0;2.3142,1.8168,0;.0665,3.9842,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;-1.1845,3.0525,0;-1.6839,3.5531,0;-1.1834,4.0525,0;2.2488,3.2989,0;1.3833,3.7998,0;2.0665,3.9821,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;1.3844,-1.2663,0;
Duplicates	DB08627
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08627.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08627.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08627.sdf