CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36821 (11977)

Formula C₈H₆S₂

MW 166.26

InChIKey OHZAHWOAMVVGEL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 16

Number_Heavy_Atoms 10

Number_Rings 2

Number_Bonds 17

Rotat_Bonds 1

Unbranched_Chain 0

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 3.1

logP 3.4766

PSA 56.48

MR 47.632

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 57.57361

PM7_Total_Energy_ev -1416.27895

PM7_Electronic_Energy_ev -6782.066

PM7_Dipole_Debye 0.00129

PM7_Point_Group C2h

PM7_HOMO_Energy_ev -8.783

PM7_LUMO_Energy_ev -1.01

PM7_COSMO_Area_square_ang 182.06

PM7_COSMO_Volue_cubic_ang 185.84

PM7_Electron_Affinity_ev 1.01

PM7_Ionization_Energy_ev 8.783

PM7_Energy_Gap_ev 7.773

PM7_Global_Hardness_ev 3.8865

PM7_Global_Softness_ev 0.2573009134182426

PM7_Chemical_Potential_ev -4.8965

PM7_Electronigativity_ev 4.8965

PM7_Back_Donation_Energy_ev -0.971625

PM7_Electrophilicity_ev 3.0844863308889745

OPENEYE_Name 2-(2-thienyl)thiophene

SMILES c1cc(sc1)c2cccs2

Canonical_SMILES c1csc(c1)c1cccs1

InChI 1/C8H6S2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H

InChI_3D 1S/C8H6S2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:16nCCCCCCCCSSHHHHHH/rB:;s1;s2;d1;d2;d3;d4s7;s5s7;s6s8;s1;s2;s3;s4;s5;s6;/rC:;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;.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;4.3602,1.1052,0;

Duplicates ChEBI36821

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36821.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36821.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36821.sdf

Formula	C₈H₆S₂
MW	166.26
InChIKey	OHZAHWOAMVVGEL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	16
Number_Heavy_Atoms	10
Number_Rings	2
Number_Bonds	17
Rotat_Bonds	1
Unbranched_Chain	0
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	3.1
logP	3.4766
PSA	56.48
MR	47.632
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	57.57361
PM7_Total_Energy_ev	-1416.27895
PM7_Electronic_Energy_ev	-6782.066
PM7_Dipole_Debye	0.00129
PM7_Point_Group	C2h
PM7_HOMO_Energy_ev	-8.783
PM7_LUMO_Energy_ev	-1.01
PM7_COSMO_Area_square_ang	182.06
PM7_COSMO_Volue_cubic_ang	185.84
PM7_Electron_Affinity_ev	1.01
PM7_Ionization_Energy_ev	8.783
PM7_Energy_Gap_ev	7.773
PM7_Global_Hardness_ev	3.8865
PM7_Global_Softness_ev	0.2573009134182426
PM7_Chemical_Potential_ev	-4.8965
PM7_Electronigativity_ev	4.8965
PM7_Back_Donation_Energy_ev	-0.971625
PM7_Electrophilicity_ev	3.0844863308889745
OPENEYE_Name	2-(2-thienyl)thiophene
SMILES	c1cc(sc1)c2cccs2
Canonical_SMILES	c1csc(c1)c1cccs1
InChI	1/C8H6S2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H
InChI_3D	1S/C8H6S2/c1-3-7(9-5-1)8-4-2-6-10-8/h1-6H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:16nCCCCCCCCSSHHHHHH/rB:;s1;s2;d1;d2;d3;d4s7;s5s7;s6s8;s1;s2;s3;s4;s5;s6;/rC:;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;.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;4.3602,1.1052,0;
Duplicates	ChEBI36821
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36821.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36821.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036750-0000036999/ChEBI36821.sdf