CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50082 (14302)

Formula C₁₂H₈S₃

MW 248.38

InChIKey AYFTWZXEBAYLHM-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 4.6

logP 5.2051

PSA 84.72

MR 70.945

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 88.72778

PM7_Total_Energy_ev -2110.94023

PM7_Electronic_Energy_ev -12099.51967

PM7_Dipole_Debye 0.20212

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.453

PM7_LUMO_Energy_ev -1.121

PM7_COSMO_Area_square_ang 253.74

PM7_COSMO_Volue_cubic_ang 272.82

PM7_Electron_Affinity_ev 1.121

PM7_Ionization_Energy_ev 8.453

PM7_Energy_Gap_ev 7.332

PM7_Global_Hardness_ev 3.666

PM7_Global_Softness_ev 0.27277686852154936

PM7_Chemical_Potential_ev -4.787

PM7_Electronigativity_ev 4.787

PM7_Back_Donation_Energy_ev -0.9165

PM7_Electrophilicity_ev 3.125391298417894

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

SMILES c1cc(sc1)c2ccc(s2)c3ccsc3

Canonical_SMILES c1csc(c1)c1ccc(s1)c1cscc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:23nCCCCCCCCCCCCSSSHHHHHHHH/rB:s1;;s3;;d1;d5;;s5d8;d3s9;d2;d4s11;s7s8;s6s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;1.0015,0,0;3.5781,2.2113,0;2.5766,2.2113,0;5.645,1.5408,0;-.3065,.9518,0;6.4534,.9523,0;5.1445,-.0019,0;4.8358,.9509,0;3.8846,1.2595,0;1.3133,.9518,0;2.2648,1.2595,0;6.1491,-.0007,0;.5008,1.5426,0;3.0773,.6687,0;-.2944,-.4041,0;1.2949,-.4049,0;3.8725,2.6154,0;2.2832,2.6161,0;5.6449,2.0408,0;-.7821,1.1061,0;6.9286,1.1077,0;4.8507,-.4065,0;

Duplicates ChEBI50082

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50082.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50082.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50082.sdf

Formula	C₁₂H₈S₃
MW	248.38
InChIKey	AYFTWZXEBAYLHM-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	4.6
logP	5.2051
PSA	84.72
MR	70.945
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	88.72778
PM7_Total_Energy_ev	-2110.94023
PM7_Electronic_Energy_ev	-12099.51967
PM7_Dipole_Debye	0.20212
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.453
PM7_LUMO_Energy_ev	-1.121
PM7_COSMO_Area_square_ang	253.74
PM7_COSMO_Volue_cubic_ang	272.82
PM7_Electron_Affinity_ev	1.121
PM7_Ionization_Energy_ev	8.453
PM7_Energy_Gap_ev	7.332
PM7_Global_Hardness_ev	3.666
PM7_Global_Softness_ev	0.27277686852154936
PM7_Chemical_Potential_ev	-4.787
PM7_Electronigativity_ev	4.787
PM7_Back_Donation_Energy_ev	-0.9165
PM7_Electrophilicity_ev	3.125391298417894
OPENEYE_Name	2-(2-thienyl)-5-(3-thienyl)thiophene
SMILES	c1cc(sc1)c2ccc(s2)c3ccsc3
Canonical_SMILES	c1csc(c1)c1ccc(s1)c1cscc1
InChI	1/C12H8S3/c1-2-11(14-6-1)12-4-3-10(15-12)9-5-7-13-8-9/h1-8H
InChI_3D	1S/C12H8S3/c1-2-11(14-6-1)12-4-3-10(15-12)9-5-7-13-8-9/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:23nCCCCCCCCCCCCSSSHHHHHHHH/rB:s1;;s3;;d1;d5;;s5d8;d3s9;d2;d4s11;s7s8;s6s11;s10s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;1.0015,0,0;3.5781,2.2113,0;2.5766,2.2113,0;5.645,1.5408,0;-.3065,.9518,0;6.4534,.9523,0;5.1445,-.0019,0;4.8358,.9509,0;3.8846,1.2595,0;1.3133,.9518,0;2.2648,1.2595,0;6.1491,-.0007,0;.5008,1.5426,0;3.0773,.6687,0;-.2944,-.4041,0;1.2949,-.4049,0;3.8725,2.6154,0;2.2832,2.6161,0;5.6449,2.0408,0;-.7821,1.1061,0;6.9286,1.1077,0;4.8507,-.4065,0;
Duplicates	ChEBI50082
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50082.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50082.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50082.sdf