CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI10335 (4712)

Formula C₁₂H₈S₃

MW 248.38

InChIKey KXSFECAJUBPPFE-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 4.54

logP 5.2051

PSA 84.72

MR 70.945

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 84.62841

PM7_Total_Energy_ev -2111.12008

PM7_Electronic_Energy_ev -12105.2306

PM7_Dipole_Debye 0.1263

PM7_Point_Group C2v

PM7_HOMO_Energy_ev -8.505

PM7_LUMO_Energy_ev -1.289

PM7_COSMO_Area_square_ang 251.62

PM7_COSMO_Volue_cubic_ang 270.36

PM7_Electron_Affinity_ev 1.289

PM7_Ionization_Energy_ev 8.505

PM7_Energy_Gap_ev 7.216

PM7_Global_Hardness_ev 3.608

PM7_Global_Softness_ev 0.2771618625277162

PM7_Chemical_Potential_ev -4.897

PM7_Electronigativity_ev 4.897

PM7_Back_Donation_Energy_ev -0.902

PM7_Electrophilicity_ev 3.323255127494457

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

SMILES c1cc(sc1)c2ccc(s2)c3cccs3

Canonical_SMILES c1csc(c1)c1ccc(s1)c1cccs1

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

InChI_3D 1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/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;s2;;s5;d1;d2;d3;d4;d5s9;d6s10;s7s9;s8s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;4.6732,4.5574,0;1.0015,0,0;3.8619,3.9702,0;3.0711,.6682,0;3.8824,1.2554,0;-.3065,.9518,0;5.4795,3.966,0;1.3133,.9518,0;4.1673,3.0163,0;2.2648,1.2595,0;3.577,2.2092,0;.5008,1.5426,0;5.1719,3.0141,0;2.5724,2.2114,0;-.2944,-.4041,0;4.6747,5.0574,0;1.2949,-.4049,0;3.3868,4.1261,0;3.0696,.1682,0;4.3575,1.0994,0;-.7821,1.1061,0;5.9553,4.1199,0;

Duplicates ChEBI10335

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10335.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10335.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10335.sdf

Formula	C₁₂H₈S₃
MW	248.38
InChIKey	KXSFECAJUBPPFE-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	4.54
logP	5.2051
PSA	84.72
MR	70.945
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	84.62841
PM7_Total_Energy_ev	-2111.12008
PM7_Electronic_Energy_ev	-12105.2306
PM7_Dipole_Debye	0.1263
PM7_Point_Group	C2v
PM7_HOMO_Energy_ev	-8.505
PM7_LUMO_Energy_ev	-1.289
PM7_COSMO_Area_square_ang	251.62
PM7_COSMO_Volue_cubic_ang	270.36
PM7_Electron_Affinity_ev	1.289
PM7_Ionization_Energy_ev	8.505
PM7_Energy_Gap_ev	7.216
PM7_Global_Hardness_ev	3.608
PM7_Global_Softness_ev	0.2771618625277162
PM7_Chemical_Potential_ev	-4.897
PM7_Electronigativity_ev	4.897
PM7_Back_Donation_Energy_ev	-0.902
PM7_Electrophilicity_ev	3.323255127494457
OPENEYE_Name	2,5-bis(2-thienyl)thiophene
SMILES	c1cc(sc1)c2ccc(s2)c3cccs3
Canonical_SMILES	c1csc(c1)c1ccc(s1)c1cccs1
InChI	1/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/h1-8H
InChI_3D	1S/C12H8S3/c1-3-9(13-7-1)11-5-6-12(15-11)10-4-2-8-14-10/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;s2;;s5;d1;d2;d3;d4;d5s9;d6s10;s7s9;s8s10;s11s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;4.6732,4.5574,0;1.0015,0,0;3.8619,3.9702,0;3.0711,.6682,0;3.8824,1.2554,0;-.3065,.9518,0;5.4795,3.966,0;1.3133,.9518,0;4.1673,3.0163,0;2.2648,1.2595,0;3.577,2.2092,0;.5008,1.5426,0;5.1719,3.0141,0;2.5724,2.2114,0;-.2944,-.4041,0;4.6747,5.0574,0;1.2949,-.4049,0;3.3868,4.1261,0;3.0696,.1682,0;4.3575,1.0994,0;-.7821,1.1061,0;5.9553,4.1199,0;
Duplicates	ChEBI10335
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10335.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10335.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000010250-0000010499/ChEBI10335.sdf