CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194783 (107966)

Formula C₁₁H₁₄O₃S₂

MW 258.35

InChIKey QBWHYBOPMHDWHS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 30

Rotat_Bonds 5

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 2.87

logP 3.1577

PSA 96.91

MR 67.287

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -109.88345

PM7_Total_Energy_ev -2779.85874

PM7_Electronic_Energy_ev -17010.80846

PM7_Dipole_Debye 2.75349

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.865

PM7_LUMO_Energy_ev -1.41

PM7_COSMO_Area_square_ang 272.32

PM7_COSMO_Volue_cubic_ang 299.1

PM7_Electron_Affinity_ev 1.41

PM7_Ionization_Energy_ev 8.865

PM7_Energy_Gap_ev 7.455

PM7_Global_Hardness_ev 3.7275

PM7_Global_Softness_ev 0.2682763246143528

PM7_Chemical_Potential_ev -5.1375

PM7_Electronigativity_ev 5.1375

PM7_Back_Donation_Energy_ev -0.931875

PM7_Electrophilicity_ev 3.5404300804828974

OPENEYE_Name ethyl 4-acetyl-3-methyl-5-methylsulfanyl-thiophene-2-carboxylate

SMILES c1(c(c(sc1SC)C(=O)OCC)C)C(=O)C

Canonical_SMILES CCOC(=O)c1sc(c(c1C)C(=O)C)SC

InChI 1/C11H14O3S2/c1-5-14-10(13)9-6(2)8(7(3)12)11(15-4)16-9/h5H2,1-4H3

InChI_3D 1S/C11H14O3S2/c1-5-14-10(13)9-6(2)8(7(3)12)11(15-4)16-9/h5H2,1-4H3

AuxInfo 1/0/N:9,7,8,10,11,2,5,1,3,6,4,12,13,14,16,15/rA:30nCCCCCCCCCCCOOOSSHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;s3;s2;s5;;;s9;d5;d6;s6s11;s3s4;s4s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;-.5888,-.8082,0;2.2648,1.2595,0;1.5883,-.8097,0;-.1833,-1.7223,0;4.377,2.8527,0;-1.466,2.2385,0;3.4256,2.545,0;-1.5832,-.7024,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-1.2577,1.2604,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.2737,-1.5196,0;-.6403,-1.9251,0;.0195,-2.1794,0;4.5309,2.377,0;4.2232,3.3285,0;4.8528,3.0065,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;3.5794,2.0693,0;3.2717,3.0208,0;

Duplicates ChEBI194783

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194783.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194783.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194783.sdf

Formula	C₁₁H₁₄O₃S₂
MW	258.35
InChIKey	QBWHYBOPMHDWHS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	30
Rotat_Bonds	5
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	2.87
logP	3.1577
PSA	96.91
MR	67.287
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-109.88345
PM7_Total_Energy_ev	-2779.85874
PM7_Electronic_Energy_ev	-17010.80846
PM7_Dipole_Debye	2.75349
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.865
PM7_LUMO_Energy_ev	-1.41
PM7_COSMO_Area_square_ang	272.32
PM7_COSMO_Volue_cubic_ang	299.1
PM7_Electron_Affinity_ev	1.41
PM7_Ionization_Energy_ev	8.865
PM7_Energy_Gap_ev	7.455
PM7_Global_Hardness_ev	3.7275
PM7_Global_Softness_ev	0.2682763246143528
PM7_Chemical_Potential_ev	-5.1375
PM7_Electronigativity_ev	5.1375
PM7_Back_Donation_Energy_ev	-0.931875
PM7_Electrophilicity_ev	3.5404300804828974
OPENEYE_Name	ethyl 4-acetyl-3-methyl-5-methylsulfanyl-thiophene-2-carboxylate
SMILES	c1(c(c(sc1SC)C(=O)OCC)C)C(=O)C
Canonical_SMILES	CCOC(=O)c1sc(c(c1C)C(=O)C)SC
InChI	1/C11H14O3S2/c1-5-14-10(13)9-6(2)8(7(3)12)11(15-4)16-9/h5H2,1-4H3
InChI_3D	1S/C11H14O3S2/c1-5-14-10(13)9-6(2)8(7(3)12)11(15-4)16-9/h5H2,1-4H3
AuxInfo	1/0/N:9,7,8,10,11,2,5,1,3,6,4,12,13,14,16,15/rA:30nCCCCCCCCCCCOOOSSHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;s3;s2;s5;;;s9;d5;d6;s6s11;s3s4;s4s10;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;-.5888,-.8082,0;2.2648,1.2595,0;1.5883,-.8097,0;-.1833,-1.7223,0;4.377,2.8527,0;-1.466,2.2385,0;3.4256,2.545,0;-1.5832,-.7024,0;3.007,.5893,0;2.4741,2.2373,0;.5008,1.5426,0;-1.2577,1.2604,0;1.9932,-.5163,0;1.1834,-1.1031,0;1.8817,-1.2146,0;.2737,-1.5196,0;-.6403,-1.9251,0;.0195,-2.1794,0;4.5309,2.377,0;4.2232,3.3285,0;4.8528,3.0065,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;3.5794,2.0693,0;3.2717,3.0208,0;
Duplicates	ChEBI194783
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194783.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194783.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194783.sdf