CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL104045 (4170)

Formula C₁₁H₁₄O₅S₂

MW 290.35

InChIKey KTJAKAXEDBGSJJ-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 32

Rotat_Bonds 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP 2.31

logP 2.529

PSA 126.37

MR 70.236

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -193.58997

PM7_Total_Energy_ev -3370.41853

PM7_Electronic_Energy_ev -21173.91046

PM7_Dipole_Debye 3.57632

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.768

PM7_LUMO_Energy_ev -1.55

PM7_COSMO_Area_square_ang 298.37

PM7_COSMO_Volue_cubic_ang 319.36

PM7_Electron_Affinity_ev 1.55

PM7_Ionization_Energy_ev 8.768

PM7_Energy_Gap_ev 7.218

PM7_Global_Hardness_ev 3.609

PM7_Global_Softness_ev 0.2770850651149903

PM7_Chemical_Potential_ev -5.159

PM7_Electronigativity_ev 5.159

PM7_Back_Donation_Energy_ev -0.90225

PM7_Electrophilicity_ev 3.6873484344693823

OPENEYE_Name diethyl 3-hydroxy-5-methylsulfanyl-thiophene-2,4-dicarboxylate

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

Canonical_SMILES CCOC(=O)c1sc(c(c1O)C(=O)OCC)SC

InChI 1/C11H14O5S2/c1-4-15-9(13)6-7(12)8(10(14)16-5-2)18-11(6)17-3/h12H,4-5H2,1-3H3

InChI_3D 1S/C11H14O5S2/c1-4-15-9(13)6-7(12)8(10(14)16-5-2)18-11(6)17-3/h12H,4-5H2,1-3H3

AuxInfo 1/0/N:7,8,9,10,11,1,2,3,5,6,4,14,12,13,15,16,18,17/rA:32nCCCCCCCCCCCOOOOOSSHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;s3;;;;s7;s8;d5;d6;s2;s5s10;s6s11;s3s4;s4s9;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;-.5888,-.8082,0;2.2648,1.2595,0;-2.7609,-2.3189,0;4.377,2.8527,0;-1.466,2.2385,0;-2.1721,-1.5107,0;3.4256,2.545,0;-.1833,-1.7223,0;3.007,.5893,0;1.5883,-.8097,0;-1.5832,-.7024,0;2.4741,2.2373,0;.5008,1.5426,0;-1.2577,1.2604,0;-3.165,-2.0245,0;-2.3568,-2.6133,0;-3.0553,-2.723,0;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;-1.768,-1.8051,0;-2.5762,-1.2162,0;3.5794,2.0693,0;3.2717,3.0208,0;2.0856,-.7581,0;

Duplicates CHEMBL104045

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104045.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104045.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104045.sdf

Formula	C₁₁H₁₄O₅S₂
MW	290.35
InChIKey	KTJAKAXEDBGSJJ-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	32
Rotat_Bonds	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	2.31
logP	2.529
PSA	126.37
MR	70.236
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-193.58997
PM7_Total_Energy_ev	-3370.41853
PM7_Electronic_Energy_ev	-21173.91046
PM7_Dipole_Debye	3.57632
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.768
PM7_LUMO_Energy_ev	-1.55
PM7_COSMO_Area_square_ang	298.37
PM7_COSMO_Volue_cubic_ang	319.36
PM7_Electron_Affinity_ev	1.55
PM7_Ionization_Energy_ev	8.768
PM7_Energy_Gap_ev	7.218
PM7_Global_Hardness_ev	3.609
PM7_Global_Softness_ev	0.2770850651149903
PM7_Chemical_Potential_ev	-5.159
PM7_Electronigativity_ev	5.159
PM7_Back_Donation_Energy_ev	-0.90225
PM7_Electrophilicity_ev	3.6873484344693823
OPENEYE_Name	diethyl 3-hydroxy-5-methylsulfanyl-thiophene-2,4-dicarboxylate
SMILES	c1(c(c(sc1SC)C(=O)OCC)O)C(=O)OCC
Canonical_SMILES	CCOC(=O)c1sc(c(c1O)C(=O)OCC)SC
InChI	1/C11H14O5S2/c1-4-15-9(13)6-7(12)8(10(14)16-5-2)18-11(6)17-3/h12H,4-5H2,1-3H3
InChI_3D	1S/C11H14O5S2/c1-4-15-9(13)6-7(12)8(10(14)16-5-2)18-11(6)17-3/h12H,4-5H2,1-3H3
AuxInfo	1/0/N:7,8,9,10,11,1,2,3,5,6,4,14,12,13,15,16,18,17/rA:32nCCCCCCCCCCCOOOOOSSHHHHHHHHHHHHHH/rB:s1;d2;d1;s1;s3;;;;s7;s8;d5;d6;s2;s5s10;s6s11;s3s4;s4s9;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s14;/rC:;1.0015,0,0;1.3133,.9518,0;-.3065,.9518,0;-.5888,-.8082,0;2.2648,1.2595,0;-2.7609,-2.3189,0;4.377,2.8527,0;-1.466,2.2385,0;-2.1721,-1.5107,0;3.4256,2.545,0;-.1833,-1.7223,0;3.007,.5893,0;1.5883,-.8097,0;-1.5832,-.7024,0;2.4741,2.2373,0;.5008,1.5426,0;-1.2577,1.2604,0;-3.165,-2.0245,0;-2.3568,-2.6133,0;-3.0553,-2.723,0;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;-1.768,-1.8051,0;-2.5762,-1.2162,0;3.5794,2.0693,0;3.2717,3.0208,0;2.0856,-.7581,0;
Duplicates	CHEMBL104045
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104045.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104045.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000104000-0000104249/CHEMBL104045.sdf