CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50083 (14303)

Formula C₁₂H₈S₃

MW 248.38

InChIKey FMXXRLKHSAFAQY-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 4.72

logP 5.2051

PSA 84.72

MR 70.945

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 92.72643

PM7_Total_Energy_ev -2110.75628

PM7_Electronic_Energy_ev -12181.44493

PM7_Dipole_Debye 0.15229

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.383

PM7_LUMO_Energy_ev -0.803

PM7_COSMO_Area_square_ang 256.43

PM7_COSMO_Volue_cubic_ang 275.43

PM7_Electron_Affinity_ev 0.803

PM7_Ionization_Energy_ev 8.383

PM7_Energy_Gap_ev 7.58

PM7_Global_Hardness_ev 3.79

PM7_Global_Softness_ev 0.2638522427440633

PM7_Chemical_Potential_ev -4.593

PM7_Electronigativity_ev 4.593

PM7_Back_Donation_Energy_ev -0.9475

PM7_Electrophilicity_ev 2.7830671503957785

OPENEYE_Name 2,4-bis(3-thienyl)thiophene

SMILES c1cscc1c2cc(sc2)c3ccsc3

Canonical_SMILES s1ccc(c1)c1scc(c1)c1ccsc1

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

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

AuxInfo 1/0/N:1,2,4,5,3,6,7,8,9,10,11,12,13,14,15/rA:23nCCCCCCCCCCCCSSSHHHHHHHH/rB:;;d1;d2;;;;s1d6;s2d7;s3d8s9;d3s10;s4s6;s5s7;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;4.6568,-1.4802,0;2.5898,-.8097,0;-.3065,.9518,0;5.4651,-2.0687,0;1.3133,.9518,0;4.1562,-3.0229,0;1.2765,-1.7615,0;1.0015,0,0;3.8475,-2.0702,0;1.5883,-.8097,0;2.8963,-1.7615,0;.5008,1.5426,0;5.1608,-3.0217,0;2.089,-2.3523,0;-.2944,-.4041,0;4.6566,-.9802,0;2.8842,-.4056,0;-.7821,1.1061,0;5.9404,-1.9133,0;1.789,1.1056,0;3.8624,-3.4275,0;.8008,-1.9154,0;

Duplicates ChEBI50083

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50083.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50083.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50083.sdf

Formula	C₁₂H₈S₃
MW	248.38
InChIKey	FMXXRLKHSAFAQY-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	4.72
logP	5.2051
PSA	84.72
MR	70.945
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	92.72643
PM7_Total_Energy_ev	-2110.75628
PM7_Electronic_Energy_ev	-12181.44493
PM7_Dipole_Debye	0.15229
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.383
PM7_LUMO_Energy_ev	-0.803
PM7_COSMO_Area_square_ang	256.43
PM7_COSMO_Volue_cubic_ang	275.43
PM7_Electron_Affinity_ev	0.803
PM7_Ionization_Energy_ev	8.383
PM7_Energy_Gap_ev	7.58
PM7_Global_Hardness_ev	3.79
PM7_Global_Softness_ev	0.2638522427440633
PM7_Chemical_Potential_ev	-4.593
PM7_Electronigativity_ev	4.593
PM7_Back_Donation_Energy_ev	-0.9475
PM7_Electrophilicity_ev	2.7830671503957785
OPENEYE_Name	2,4-bis(3-thienyl)thiophene
SMILES	c1cscc1c2cc(sc2)c3ccsc3
Canonical_SMILES	s1ccc(c1)c1scc(c1)c1ccsc1
InChI	1/C12H8S3/c1-3-13-6-9(1)11-5-12(15-8-11)10-2-4-14-7-10/h1-8H
InChI_3D	1S/C12H8S3/c1-3-13-6-9(1)11-5-12(15-8-11)10-2-4-14-7-10/h1-8H
AuxInfo	1/0/N:1,2,4,5,3,6,7,8,9,10,11,12,13,14,15/rA:23nCCCCCCCCCCCCSSSHHHHHHHH/rB:;;d1;d2;;;;s1d6;s2d7;s3d8s9;d3s10;s4s6;s5s7;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;4.6568,-1.4802,0;2.5898,-.8097,0;-.3065,.9518,0;5.4651,-2.0687,0;1.3133,.9518,0;4.1562,-3.0229,0;1.2765,-1.7615,0;1.0015,0,0;3.8475,-2.0702,0;1.5883,-.8097,0;2.8963,-1.7615,0;.5008,1.5426,0;5.1608,-3.0217,0;2.089,-2.3523,0;-.2944,-.4041,0;4.6566,-.9802,0;2.8842,-.4056,0;-.7821,1.1061,0;5.9404,-1.9133,0;1.789,1.1056,0;3.8624,-3.4275,0;.8008,-1.9154,0;
Duplicates	ChEBI50083
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50083.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50083.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50083.sdf