CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50078 (14299)

Formula C₁₂H₈S₃

MW 248.38

InChIKey OQKJYJOKTGKIRJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 15

Number_Rings 3

Number_Bonds 25

Rotat_Bonds 2

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 4.66

logP 5.2051

PSA 84.72

MR 70.945

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.90797

PM7_Total_Energy_ev -2110.75692

PM7_Electronic_Energy_ev -12092.75882

PM7_Dipole_Debye 0.08123

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.399

PM7_LUMO_Energy_ev -0.925

PM7_COSMO_Area_square_ang 255.86

PM7_COSMO_Volue_cubic_ang 275.14

PM7_Electron_Affinity_ev 0.925

PM7_Ionization_Energy_ev 8.399

PM7_Energy_Gap_ev 7.474

PM7_Global_Hardness_ev 3.737

PM7_Global_Softness_ev 0.2675943270002676

PM7_Chemical_Potential_ev -4.662

PM7_Electronigativity_ev 4.662

PM7_Back_Donation_Energy_ev -0.93425

PM7_Electrophilicity_ev 2.907980198019802

OPENEYE_Name 2,5-bis(3-thienyl)thiophene

SMILES c1cc(sc1c2ccsc2)c3ccsc3

Canonical_SMILES c1scc(c1)c1ccc(s1)c1cscc1

InChI 1/C12H8S3/c1-2-12(10-4-6-14-8-10)15-11(1)9-3-5-13-7-9/h1-8H

InChI_3D 1S/C12H8S3/c1-2-12(10-4-6-14-8-10)15-11(1)9-3-5-13-7-9/h1-8H

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:23nCCCCCCCCCCCCSSSHHHHHHHH/rB:s1;;;d3;d4;;;s3d7;s4d8;d1s9;d2s10;s5s7;s6s8;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;1.0015,0,0;-2.067,.6704,0;2.5745,2.2119,0;-2.8753,1.259,0;3.5744,2.2091,0;-1.5664,2.2132,0;3.0735,.6687,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.3065,.9518,0;1.3133,.9518,0;-2.571,2.212,0;3.8866,1.2587,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.0668,.1704,0;2.2812,2.6169,0;-3.3505,1.1035,0;3.8682,2.6137,0;-1.2726,2.6178,0;3.0727,.1687,0;

Duplicates ChEBI50078

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50078.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50078.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50078.sdf

Formula	C₁₂H₈S₃
MW	248.38
InChIKey	OQKJYJOKTGKIRJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	15
Number_Rings	3
Number_Bonds	25
Rotat_Bonds	2
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	4.66
logP	5.2051
PSA	84.72
MR	70.945
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.90797
PM7_Total_Energy_ev	-2110.75692
PM7_Electronic_Energy_ev	-12092.75882
PM7_Dipole_Debye	0.08123
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.399
PM7_LUMO_Energy_ev	-0.925
PM7_COSMO_Area_square_ang	255.86
PM7_COSMO_Volue_cubic_ang	275.14
PM7_Electron_Affinity_ev	0.925
PM7_Ionization_Energy_ev	8.399
PM7_Energy_Gap_ev	7.474
PM7_Global_Hardness_ev	3.737
PM7_Global_Softness_ev	0.2675943270002676
PM7_Chemical_Potential_ev	-4.662
PM7_Electronigativity_ev	4.662
PM7_Back_Donation_Energy_ev	-0.93425
PM7_Electrophilicity_ev	2.907980198019802
OPENEYE_Name	2,5-bis(3-thienyl)thiophene
SMILES	c1cc(sc1c2ccsc2)c3ccsc3
Canonical_SMILES	c1scc(c1)c1ccc(s1)c1cscc1
InChI	1/C12H8S3/c1-2-12(10-4-6-14-8-10)15-11(1)9-3-5-13-7-9/h1-8H
InChI_3D	1S/C12H8S3/c1-2-12(10-4-6-14-8-10)15-11(1)9-3-5-13-7-9/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:23nCCCCCCCCCCCCSSSHHHHHHHH/rB:s1;;;d3;d4;;;s3d7;s4d8;d1s9;d2s10;s5s7;s6s8;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;1.0015,0,0;-2.067,.6704,0;2.5745,2.2119,0;-2.8753,1.259,0;3.5744,2.2091,0;-1.5664,2.2132,0;3.0735,.6687,0;-1.2577,1.2604,0;2.2648,1.2595,0;-.3065,.9518,0;1.3133,.9518,0;-2.571,2.212,0;3.8866,1.2587,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-2.0668,.1704,0;2.2812,2.6169,0;-3.3505,1.1035,0;3.8682,2.6137,0;-1.2726,2.6178,0;3.0727,.1687,0;
Duplicates	ChEBI50078
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50078.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50078.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50078.sdf