CompChem-Database: compound details

CompChem-Database: details for selected entry

DB08628 (8244)

Formula C₁₀H₁₂O₂S

MW 196.26

InChIKey TXGVAQMIEXZDPM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 13

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

Unbranched_Chain 4

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 2.12

logP 2.5927

PSA 62.6

MR 56.0488

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -43.74374

PM7_Total_Energy_ev -2156.74883

PM7_Electronic_Energy_ev -12111.48666

PM7_Dipole_Debye 5.14568

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.335

PM7_LUMO_Energy_ev -0.846

PM7_COSMO_Area_square_ang 227.82

PM7_COSMO_Volue_cubic_ang 242.43

PM7_Electron_Affinity_ev 0.846

PM7_Ionization_Energy_ev 9.335

PM7_Energy_Gap_ev 8.489

PM7_Global_Hardness_ev 4.2445

PM7_Global_Softness_ev 0.23559901048415596

PM7_Chemical_Potential_ev -5.0905

PM7_Electronigativity_ev 5.0905

PM7_Back_Donation_Energy_ev -1.061125

PM7_Electrophilicity_ev 3.052560990693839

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

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

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

InChI 1/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3

InChI_3D 1S/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3/b6-5+/t10-/m1/s1

AuxInfo 1/0/N:4,9,10,5,6,7,1,2,3,8,12,11,13/rA:25cCCCCCCCCCCOOSHHHHHHHHHHHH/rB:d1;s1;;d4;s5;w6;s2s7;s1;s8;d3;s2;s3s8;s4;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.6927,5.065,0;2.1918,4.1985,0;1.6908,3.333,0;2.1899,2.4664,0;1.3133,.9518,0;-.5888,-.8082,0;2.2261,.5435,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;1.9431,5.4978,0;1.1927,5.0656,0;2.6918,4.1979,0;1.1908,3.3335,0;2.6899,2.4659,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;1.3844,-1.2663,0;

Duplicates DB08628

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08628.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08628.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08628.sdf

Formula	C₁₀H₁₂O₂S
MW	196.26
InChIKey	TXGVAQMIEXZDPM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	13
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
Unbranched_Chain	4
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	2.12
logP	2.5927
PSA	62.6
MR	56.0488
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-43.74374
PM7_Total_Energy_ev	-2156.74883
PM7_Electronic_Energy_ev	-12111.48666
PM7_Dipole_Debye	5.14568
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.335
PM7_LUMO_Energy_ev	-0.846
PM7_COSMO_Area_square_ang	227.82
PM7_COSMO_Volue_cubic_ang	242.43
PM7_Electron_Affinity_ev	0.846
PM7_Ionization_Energy_ev	9.335
PM7_Energy_Gap_ev	8.489
PM7_Global_Hardness_ev	4.2445
PM7_Global_Softness_ev	0.23559901048415596
PM7_Chemical_Potential_ev	-5.0905
PM7_Electronigativity_ev	5.0905
PM7_Back_Donation_Energy_ev	-1.061125
PM7_Electrophilicity_ev	3.052560990693839
OPENEYE_Name	(5~{R})-5-[(1~{E})-buta-1,3-dienyl]-4-hydroxy-3,5-dimethyl-thiophen-2-one
SMILES	C1(=C(C(SC1=O)(C=CC=C)C)O)C
Canonical_SMILES	C=C/C=C/[C@@]1(C)SC(=O)C(=C1O)C
InChI	1/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3
InChI_3D	1S/C10H12O2S/c1-4-5-6-10(3)8(11)7(2)9(12)13-10/h4-6,11H,1H2,2-3H3/b6-5+/t10-/m1/s1
AuxInfo	1/0/N:4,9,10,5,6,7,1,2,3,8,12,11,13/rA:25cCCCCCCCCCCOOSHHHHHHHHHHHH/rB:d1;s1;;d4;s5;w6;s2s7;s1;s8;d3;s2;s3s8;s4;s4;s5;s6;s7;s9;s9;s9;s10;s10;s10;s12;/rC:;1.0015,0,0;-.3065,.9518,0;1.6927,5.065,0;2.1918,4.1985,0;1.6908,3.333,0;2.1899,2.4664,0;1.3133,.9518,0;-.5888,-.8082,0;2.2261,.5435,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;1.9431,5.4978,0;1.1927,5.0656,0;2.6918,4.1979,0;1.1908,3.3335,0;2.6899,2.4659,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;1.3844,-1.2663,0;
Duplicates	DB08628
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08628.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08628.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000008500-0000008749/DB08628.sdf