CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16013_s0 (5339)

Formula C₁₆H₁₄O₄S₂

MW 334.4

InChIKey RGIIXLVKXLFDLP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 22

Number_Rings 2

Number_Bonds 37

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 3.3229

PSA 109.08

MR 86.979

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.63833

PM7_Total_Energy_ev -3687.49834

PM7_Electronic_Energy_ev -23832.33993

PM7_Dipole_Debye 4.02753

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.824

PM7_LUMO_Energy_ev -1.286

PM7_COSMO_Area_square_ang 359.98

PM7_COSMO_Volue_cubic_ang 378.55

PM7_Electron_Affinity_ev 1.286

PM7_Ionization_Energy_ev 8.824

PM7_Energy_Gap_ev 7.538

PM7_Global_Hardness_ev 3.769

PM7_Global_Softness_ev 0.26532236667551073

PM7_Chemical_Potential_ev -5.055

PM7_Electronigativity_ev 5.055

PM7_Back_Donation_Energy_ev -0.94225

PM7_Electrophilicity_ev 3.3898945343592466

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

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

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

InChI 1/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3

InChI_3D 1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3/t13-/m0/s1

AuxInfo 1/0/N:13,14,3,5,2,1,4,6,7,15,11,12,16,8,9,10,17,18,19,20,21,22/rA:36cCCCCCCCCCCCCCCCCOOOOSSHHHHHHHHHHHHHH/rB:t1;;;s3;s4;d3;s1d4;d5;d6s9;;;s11;s12;;s2s15;d11;d12;s11s15;s12s16;s7s9;s8s10;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;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;6.3773,2.0277,0;10.3346,.0772,0;6.686,2.9788,0;7.6893,.025,0;6.7381,.3336,0;9.1751,1.3639,0;5.3993,1.8193,0;8.6405,-.2836,0;7.0468,1.2848,0;.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;6.2104,3.1332,0;7.1615,2.8245,0;6.8403,3.4544,0;7.8436,.5006,0;7.535,-.4506,0;6.5838,-.142,0;

Duplicates ChEBI16013_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16013_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16013_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16013_s0.sdf

Formula	C₁₆H₁₄O₄S₂
MW	334.4
InChIKey	RGIIXLVKXLFDLP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	22
Number_Rings	2
Number_Bonds	37
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	3.3229
PSA	109.08
MR	86.979
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.63833
PM7_Total_Energy_ev	-3687.49834
PM7_Electronic_Energy_ev	-23832.33993
PM7_Dipole_Debye	4.02753
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.824
PM7_LUMO_Energy_ev	-1.286
PM7_COSMO_Area_square_ang	359.98
PM7_COSMO_Volue_cubic_ang	378.55
PM7_Electron_Affinity_ev	1.286
PM7_Ionization_Energy_ev	8.824
PM7_Energy_Gap_ev	7.538
PM7_Global_Hardness_ev	3.769
PM7_Global_Softness_ev	0.26532236667551073
PM7_Chemical_Potential_ev	-5.055
PM7_Electronigativity_ev	5.055
PM7_Back_Donation_Energy_ev	-0.94225
PM7_Electrophilicity_ev	3.3898945343592466
OPENEYE_Name	[(2~{S})-2-acetoxy-4-[5-(2-thienyl)-2-thienyl]but-3-ynyl] acetate
SMILES	C(#CC(COC(=O)C)OC(=O)C)c1ccc(s1)c2cccs2
Canonical_SMILES	CC(=O)O[C@@H](C#Cc1ccc(s1)c1cccs1)COC(=O)C
InChI	1/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3
InChI_3D	1S/C16H14O4S2/c1-11(17)19-10-13(20-12(2)18)5-6-14-7-8-16(22-14)15-4-3-9-21-15/h3-4,7-9,13H,10H2,1-2H3/t13-/m0/s1
AuxInfo	1/0/N:13,14,3,5,2,1,4,6,7,15,11,12,16,8,9,10,17,18,19,20,21,22/rA:36cCCCCCCCCCCCCCCCCOOOOSSHHHHHHHHHHHHHH/rB:t1;;;s3;s4;d3;s1d4;d5;d6s9;;;s11;s12;;s2s15;d11;d12;s11s15;s12s16;s7s9;s8s10;s3;s4;s5;s6;s7;s13;s13;s13;s14;s14;s14;s15;s15;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;6.3773,2.0277,0;10.3346,.0772,0;6.686,2.9788,0;7.6893,.025,0;6.7381,.3336,0;9.1751,1.3639,0;5.3993,1.8193,0;8.6405,-.2836,0;7.0468,1.2848,0;.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;6.2104,3.1332,0;7.1615,2.8245,0;6.8403,3.4544,0;7.8436,.5006,0;7.535,-.4506,0;6.5838,-.142,0;
Duplicates	ChEBI16013_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16013_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16013_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16013_s0.sdf