CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2015 (441)

Formula C₁₂H₈S₂

MW 216.32

InChIKey GWAIEOFEEWQORO-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 22

Number_Heavy_Atoms 14

Number_Rings 2

Number_Bonds 23

Rotat_Bonds 2

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 4.79

logP 4.0141

PSA 56.48

MR 64.707

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 125.33985

PM7_Total_Energy_ev -1932.87077

PM7_Electronic_Energy_ev -10355.78693

PM7_Dipole_Debye 0.22338

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.692

PM7_LUMO_Energy_ev -1.166

PM7_COSMO_Area_square_ang 248.79

PM7_COSMO_Volue_cubic_ang 253.25

PM7_Electron_Affinity_ev 1.166

PM7_Ionization_Energy_ev 8.692

PM7_Energy_Gap_ev 7.526

PM7_Global_Hardness_ev 3.763

PM7_Global_Softness_ev 0.26574541589157585

PM7_Chemical_Potential_ev -4.929

PM7_Electronigativity_ev 4.929

PM7_Back_Donation_Energy_ev -0.94075

PM7_Electrophilicity_ev 3.2281478873239435

OPENEYE_Name 2-but-3-en-1-ynyl-5-(2-thienyl)thiophene

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

Canonical_SMILES C=CC#Cc1ccc(s1)c1cccs1

InChI 1/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2

InChI_3D 1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2

AuxInfo 1/0/N:11,12,2,3,1,5,4,6,7,8,9,10,13,14/rA:22nCCCCCCCCCCCCSSHHHHHHHH/rB:t1;;;s3;s4;d3;s1d4;d5;d6s9;;s2d11;s7s9;s8s10;s3;s4;s5;s6;s7;s11;s11;s12;/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;7.481,1.003,0;6.7381,.3336,0;.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;7.3769,1.4921,0;7.9566,.8487,0;6.8423,-.1554,0;

Duplicates ChEBI2015

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2015.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2015.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2015.sdf

Formula	C₁₂H₈S₂
MW	216.32
InChIKey	GWAIEOFEEWQORO-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	22
Number_Heavy_Atoms	14
Number_Rings	2
Number_Bonds	23
Rotat_Bonds	2
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	4.79
logP	4.0141
PSA	56.48
MR	64.707
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	125.33985
PM7_Total_Energy_ev	-1932.87077
PM7_Electronic_Energy_ev	-10355.78693
PM7_Dipole_Debye	0.22338
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.692
PM7_LUMO_Energy_ev	-1.166
PM7_COSMO_Area_square_ang	248.79
PM7_COSMO_Volue_cubic_ang	253.25
PM7_Electron_Affinity_ev	1.166
PM7_Ionization_Energy_ev	8.692
PM7_Energy_Gap_ev	7.526
PM7_Global_Hardness_ev	3.763
PM7_Global_Softness_ev	0.26574541589157585
PM7_Chemical_Potential_ev	-4.929
PM7_Electronigativity_ev	4.929
PM7_Back_Donation_Energy_ev	-0.94075
PM7_Electrophilicity_ev	3.2281478873239435
OPENEYE_Name	2-but-3-en-1-ynyl-5-(2-thienyl)thiophene
SMILES	C(#CC=C)c1ccc(s1)c2cccs2
Canonical_SMILES	C=CC#Cc1ccc(s1)c1cccs1
InChI	1/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2
InChI_3D	1S/C12H8S2/c1-2-3-5-10-7-8-12(14-10)11-6-4-9-13-11/h2,4,6-9H,1H2
AuxInfo	1/0/N:11,12,2,3,1,5,4,6,7,8,9,10,13,14/rA:22nCCCCCCCCCCCCSSHHHHHHHH/rB:t1;;;s3;s4;d3;s1d4;d5;d6s9;;s2d11;s7s9;s8s10;s3;s4;s5;s6;s7;s11;s11;s12;/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;7.481,1.003,0;6.7381,.3336,0;.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;7.3769,1.4921,0;7.9566,.8487,0;6.8423,-.1554,0;
Duplicates	ChEBI2015
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2015.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2015.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2015.sdf