CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191930 (105646)

Formula C₁₅H₁₂O₂S₂

MW 288.38

InChIKey SYEWLUATUDURPR-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 5

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.61

logP 4.0772

PSA 82.78

MR 80.572

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 33.27932

PM7_Total_Energy_ev -2946.43167

PM7_Electronic_Energy_ev -17595.96595

PM7_Dipole_Debye 2.39393

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.724

PM7_LUMO_Energy_ev -1.324

PM7_COSMO_Area_square_ang 323.13

PM7_COSMO_Volue_cubic_ang 338.02

PM7_Electron_Affinity_ev 1.324

PM7_Ionization_Energy_ev 8.724

PM7_Energy_Gap_ev 7.4

PM7_Global_Hardness_ev 3.7

PM7_Global_Softness_ev 0.2702702702702703

PM7_Chemical_Potential_ev -5.024

PM7_Electronigativity_ev 5.024

PM7_Back_Donation_Energy_ev -0.925

PM7_Electrophilicity_ev 3.4108886486486485

OPENEYE_Name [5-(5-but-3-en-1-ynyl-2-thienyl)-2-thienyl]methyl acetate

SMILES C(#CC=C)c1ccc(s1)c2ccc(s2)COC(=O)C

Canonical_SMILES C=CC#Cc1ccc(s1)c1ccc(s1)COC(=O)C

InChI 1/C15H12O2S2/c1-3-4-5-12-6-8-14(18-12)15-9-7-13(19-15)10-17-11(2)16/h3,6-9H,1,10H2,2H3

InChI_3D 1S/C15H12O2S2/c1-3-4-5-12-6-8-14(18-12)15-9-7-13(19-15)10-17-11(2)16/h3,6-9H,1,10H2,2H3

AuxInfo 1/0/N:11,14,12,2,1,3,6,4,5,15,13,7,10,8,9,16,17,18,19/rA:31nCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHH/rB:t1;;s3;;s5;s1d3;d4;d5s8;d6;;s2d11;;s13;s10;d13;s13s15;s7s8;s9s10;s3;s4;s5;s6;s11;s11;s12;s14;s14;s14;s15;s15;/rC:-1.2577,1.2604,0;-2.2089,1.5691,0;;1.0015,0,0;2.5722,2.211,0;3.5737,2.21,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.8846,1.2579,0;-3.9029,1.2082,0;-3.1601,1.8777,0;5.9953,-.3374,0;6.9465,-.6461,0;4.8358,.9493,0;5.2524,-1.0069,0;5.787,.6406,0;.5008,1.5426,0;3.0715,.6679,0;-.2944,-.4041,0;1.2949,-.4049,0;2.2782,2.6154,0;3.8675,2.6146,0;-3.7988,.7192,0;-4.3785,1.3626,0;-3.2642,2.3667,0;6.7921,-1.1217,0;7.422,-.8004,0;7.1008,-.1705,0;4.6815,.4737,0;4.9901,1.4248,0;

Duplicates ChEBI191930

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191930.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191930.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191930.sdf

Formula	C₁₅H₁₂O₂S₂
MW	288.38
InChIKey	SYEWLUATUDURPR-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	5
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.61
logP	4.0772
PSA	82.78
MR	80.572
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	33.27932
PM7_Total_Energy_ev	-2946.43167
PM7_Electronic_Energy_ev	-17595.96595
PM7_Dipole_Debye	2.39393
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.724
PM7_LUMO_Energy_ev	-1.324
PM7_COSMO_Area_square_ang	323.13
PM7_COSMO_Volue_cubic_ang	338.02
PM7_Electron_Affinity_ev	1.324
PM7_Ionization_Energy_ev	8.724
PM7_Energy_Gap_ev	7.4
PM7_Global_Hardness_ev	3.7
PM7_Global_Softness_ev	0.2702702702702703
PM7_Chemical_Potential_ev	-5.024
PM7_Electronigativity_ev	5.024
PM7_Back_Donation_Energy_ev	-0.925
PM7_Electrophilicity_ev	3.4108886486486485
OPENEYE_Name	[5-(5-but-3-en-1-ynyl-2-thienyl)-2-thienyl]methyl acetate
SMILES	C(#CC=C)c1ccc(s1)c2ccc(s2)COC(=O)C
Canonical_SMILES	C=CC#Cc1ccc(s1)c1ccc(s1)COC(=O)C
InChI	1/C15H12O2S2/c1-3-4-5-12-6-8-14(18-12)15-9-7-13(19-15)10-17-11(2)16/h3,6-9H,1,10H2,2H3
InChI_3D	1S/C15H12O2S2/c1-3-4-5-12-6-8-14(18-12)15-9-7-13(19-15)10-17-11(2)16/h3,6-9H,1,10H2,2H3
AuxInfo	1/0/N:11,14,12,2,1,3,6,4,5,15,13,7,10,8,9,16,17,18,19/rA:31nCCCCCCCCCCCCCCCOOSSHHHHHHHHHHHH/rB:t1;;s3;;s5;s1d3;d4;d5s8;d6;;s2d11;;s13;s10;d13;s13s15;s7s8;s9s10;s3;s4;s5;s6;s11;s11;s12;s14;s14;s14;s15;s15;/rC:-1.2577,1.2604,0;-2.2089,1.5691,0;;1.0015,0,0;2.5722,2.211,0;3.5737,2.21,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.8846,1.2579,0;-3.9029,1.2082,0;-3.1601,1.8777,0;5.9953,-.3374,0;6.9465,-.6461,0;4.8358,.9493,0;5.2524,-1.0069,0;5.787,.6406,0;.5008,1.5426,0;3.0715,.6679,0;-.2944,-.4041,0;1.2949,-.4049,0;2.2782,2.6154,0;3.8675,2.6146,0;-3.7988,.7192,0;-4.3785,1.3626,0;-3.2642,2.3667,0;6.7921,-1.1217,0;7.422,-.8004,0;7.1008,-.1705,0;4.6815,.4737,0;4.9901,1.4248,0;
Duplicates	ChEBI191930
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191930.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191930.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191750-0000191999/ChEBI191930.sdf