CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04302 (4615)

Formula C₁₁H₁₄O₂S

MW 210.29

InChIKey SYQNUQSGEWNWKV-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 3

Unbranched_Chain 2

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 2.18

logP 2.9828

PSA 62.6

MR 60.8558

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -50.43063

PM7_Total_Energy_ev -2306.75189

PM7_Electronic_Energy_ev -13933.94151

PM7_Dipole_Debye 5.37572

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.23

PM7_LUMO_Energy_ev -0.733

PM7_COSMO_Area_square_ang 236.57

PM7_COSMO_Volue_cubic_ang 265.02

PM7_Electron_Affinity_ev 0.733

PM7_Ionization_Energy_ev 9.23

PM7_Energy_Gap_ev 8.497

PM7_Global_Hardness_ev 4.2485

PM7_Global_Softness_ev 0.23537719195010004

PM7_Chemical_Potential_ev -4.9815

PM7_Electronigativity_ev 4.9815

PM7_Back_Donation_Energy_ev -1.062125

PM7_Electrophilicity_ev 2.920482788042839

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

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

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

InChI 1/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3

InChI_3D 1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1

AuxInfo 1/0/N:4,10,9,11,5,6,7,1,2,3,8,13,12,14/rA:28cCCCCCCCCCCCOOSHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s5w6;s2s6;s1;s7;s8;d3;s2;s3s8;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;/rC:;1.0015,0,0;-.3065,.9518,0;4.689,1.5977,0;3.689,1.5988,0;2.1899,2.4664,0;3.1899,2.4653,0;1.3133,.9518,0;-.5888,-.8082,0;3.6908,3.3308,0;2.2261,.5435,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;4.9394,2.0305,0;4.9385,1.1644,0;3.4385,1.166,0;1.9404,2.8997,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;4.1236,3.0804,0;3.2581,3.5813,0;3.9413,3.7636,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;1.3844,-1.2663,0;

Duplicates DB04302

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04302.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04302.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04302.sdf

Formula	C₁₁H₁₄O₂S
MW	210.29
InChIKey	SYQNUQSGEWNWKV-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	3
Unbranched_Chain	2
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	2.18
logP	2.9828
PSA	62.6
MR	60.8558
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-50.43063
PM7_Total_Energy_ev	-2306.75189
PM7_Electronic_Energy_ev	-13933.94151
PM7_Dipole_Debye	5.37572
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.23
PM7_LUMO_Energy_ev	-0.733
PM7_COSMO_Area_square_ang	236.57
PM7_COSMO_Volue_cubic_ang	265.02
PM7_Electron_Affinity_ev	0.733
PM7_Ionization_Energy_ev	9.23
PM7_Energy_Gap_ev	8.497
PM7_Global_Hardness_ev	4.2485
PM7_Global_Softness_ev	0.23537719195010004
PM7_Chemical_Potential_ev	-4.9815
PM7_Electronigativity_ev	4.9815
PM7_Back_Donation_Energy_ev	-1.062125
PM7_Electrophilicity_ev	2.920482788042839
OPENEYE_Name	(5~{R})-4-hydroxy-3,5-dimethyl-5-[(1~{E})-2-methylbuta-1,3-dienyl]thiophen-2-one
SMILES	C1(=C(C(SC1=O)(C=C(C=C)C)C)O)C
Canonical_SMILES	C=C/C(=C/[C@@]1(C)SC(=O)C(=C1O)C)/C
InChI	1/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3
InChI_3D	1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1
AuxInfo	1/0/N:4,10,9,11,5,6,7,1,2,3,8,13,12,14/rA:28cCCCCCCCCCCCOOSHHHHHHHHHHHHHH/rB:d1;s1;;d4;;s5w6;s2s6;s1;s7;s8;d3;s2;s3s8;s4;s4;s5;s6;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;/rC:;1.0015,0,0;-.3065,.9518,0;4.689,1.5977,0;3.689,1.5988,0;2.1899,2.4664,0;3.1899,2.4653,0;1.3133,.9518,0;-.5888,-.8082,0;3.6908,3.3308,0;2.2261,.5435,0;-1.2577,1.2604,0;1.5883,-.8097,0;.5008,1.5426,0;4.9394,2.0305,0;4.9385,1.1644,0;3.4385,1.166,0;1.9404,2.8997,0;-.993,-.5138,0;-.1847,-1.1027,0;-.8833,-1.2124,0;4.1236,3.0804,0;3.2581,3.5813,0;3.9413,3.7636,0;2.4303,.9999,0;2.022,.0871,0;2.6826,.3393,0;1.3844,-1.2663,0;
Duplicates	DB04302
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04302.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04302.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04302.sdf