CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17229_s0 (6236)

Formula C₁₄H₁₂O₃S₂

MW 292.37

InChIKey PNRXZPUOVXRYEX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 2

Number_Bonds 32

Rotat_Bonds 6

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.14

logP 2.7521

PSA 103.01

MR 77.2418

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -21.88687

PM7_Total_Energy_ev -3119.24592

PM7_Electronic_Energy_ev -18546.00041

PM7_Dipole_Debye 4.05826

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.851

PM7_LUMO_Energy_ev -1.307

PM7_COSMO_Area_square_ang 317.81

PM7_COSMO_Volue_cubic_ang 329.45

PM7_Electron_Affinity_ev 1.307

PM7_Ionization_Energy_ev 8.851

PM7_Energy_Gap_ev 7.544

PM7_Global_Hardness_ev 3.772

PM7_Global_Softness_ev 0.2651113467656416

PM7_Chemical_Potential_ev -5.079

PM7_Electronigativity_ev 5.079

PM7_Back_Donation_Energy_ev -0.943

PM7_Electrophilicity_ev 3.41943809650053

OPENEYE_Name [(2~{S})-2-hydroxy-4-[5-(2-thienyl)-2-thienyl]but-3-ynyl] acetate

SMILES C(#CC(COC(=O)C)O)c1ccc(s1)c2cccs2

Canonical_SMILES CC(=O)OC[C@H](C#Cc1ccc(s1)c1cccs1)O

InChI 1/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3

InChI_3D 1S/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3/t11-/m0/s1

AuxInfo 1/0/N:12,3,5,2,1,4,6,7,13,11,14,8,9,10,15,16,17,18,19/rA:31cCCCCCCCCCCCCCCOOOSSHHHHHHHHHHHH/rB:t1;;;s3;s4;d3;s1d4;d5;d6s9;;s11;;s2s13;d11;s14;s11s13;s7s9;s8s10;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s14;s16;/rC:4.8358,.9509,0;5.787,.6422,0;;3.5781,2.2113,0;1.0015,0,0;2.5766,2.2113,0;-.3065,.9518,0;3.8846,1.2595,0;1.3133,.9518,0;2.2648,1.2595,0;9.3834,.3858,0;10.3346,.0772,0;7.6893,.025,0;6.7381,.3336,0;9.1751,1.3639,0;7.0468,1.2848,0;8.6405,-.2836,0;.5008,1.5426,0;3.0773,.6687,0;-.2944,-.4041,0;3.8725,2.6154,0;1.2949,-.4049,0;2.2832,2.6161,0;-.7821,1.1061,0;10.4889,.5528,0;10.1802,-.3984,0;10.8102,-.0771,0;7.8436,.5006,0;7.535,-.4506,0;6.5838,-.142,0;6.712,1.6562,0;

Duplicates ChEBI17229_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17229_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17229_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17229_s0.sdf

Formula	C₁₄H₁₂O₃S₂
MW	292.37
InChIKey	PNRXZPUOVXRYEX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	2
Number_Bonds	32
Rotat_Bonds	6
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.14
logP	2.7521
PSA	103.01
MR	77.2418
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-21.88687
PM7_Total_Energy_ev	-3119.24592
PM7_Electronic_Energy_ev	-18546.00041
PM7_Dipole_Debye	4.05826
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.851
PM7_LUMO_Energy_ev	-1.307
PM7_COSMO_Area_square_ang	317.81
PM7_COSMO_Volue_cubic_ang	329.45
PM7_Electron_Affinity_ev	1.307
PM7_Ionization_Energy_ev	8.851
PM7_Energy_Gap_ev	7.544
PM7_Global_Hardness_ev	3.772
PM7_Global_Softness_ev	0.2651113467656416
PM7_Chemical_Potential_ev	-5.079
PM7_Electronigativity_ev	5.079
PM7_Back_Donation_Energy_ev	-0.943
PM7_Electrophilicity_ev	3.41943809650053
OPENEYE_Name	[(2~{S})-2-hydroxy-4-[5-(2-thienyl)-2-thienyl]but-3-ynyl] acetate
SMILES	C(#CC(COC(=O)C)O)c1ccc(s1)c2cccs2
Canonical_SMILES	CC(=O)OC[C@H](C#Cc1ccc(s1)c1cccs1)O
InChI	1/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3
InChI_3D	1S/C14H12O3S2/c1-10(15)17-9-11(16)4-5-12-6-7-14(19-12)13-3-2-8-18-13/h2-3,6-8,11,16H,9H2,1H3/t11-/m0/s1
AuxInfo	1/0/N:12,3,5,2,1,4,6,7,13,11,14,8,9,10,15,16,17,18,19/rA:31cCCCCCCCCCCCCCCOOOSSHHHHHHHHHHHH/rB:t1;;;s3;s4;d3;s1d4;d5;d6s9;;s11;;s2s13;d11;s14;s11s13;s7s9;s8s10;s3;s4;s5;s6;s7;s12;s12;s12;s13;s13;s14;s16;/rC:4.8358,.9509,0;5.787,.6422,0;;3.5781,2.2113,0;1.0015,0,0;2.5766,2.2113,0;-.3065,.9518,0;3.8846,1.2595,0;1.3133,.9518,0;2.2648,1.2595,0;9.3834,.3858,0;10.3346,.0772,0;7.6893,.025,0;6.7381,.3336,0;9.1751,1.3639,0;7.0468,1.2848,0;8.6405,-.2836,0;.5008,1.5426,0;3.0773,.6687,0;-.2944,-.4041,0;3.8725,2.6154,0;1.2949,-.4049,0;2.2832,2.6161,0;-.7821,1.1061,0;10.4889,.5528,0;10.1802,-.3984,0;10.8102,-.0771,0;7.8436,.5006,0;7.535,-.4506,0;6.5838,-.142,0;6.712,1.6562,0;
Duplicates	ChEBI17229_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17229_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17229_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17229_s0.sdf