CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50079 (14300)

Formula C₁₂H₈S₃

MW 248.38

InChIKey SBVKMIQOXJYJIM-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 86.46121

PM7_Total_Energy_ev -2110.97198

PM7_Electronic_Energy_ev -12700.41366

PM7_Dipole_Debye 0.16186

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.761

PM7_LUMO_Energy_ev -0.848

PM7_COSMO_Area_square_ang 244.7

PM7_COSMO_Volue_cubic_ang 276.33

PM7_Electron_Affinity_ev 0.848

PM7_Ionization_Energy_ev 8.761

PM7_Energy_Gap_ev 7.913

PM7_Global_Hardness_ev 3.9565

PM7_Global_Softness_ev 0.2527486414760521

PM7_Chemical_Potential_ev -4.8045

PM7_Electronigativity_ev 4.8045

PM7_Back_Donation_Energy_ev -0.989125

PM7_Electrophilicity_ev 2.9171262795399975

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

SMILES c1cc(sc1)c2ccsc2c3cccs3

Canonical_SMILES c1csc(c1)c1sccc1c1cccs1

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

InChI_3D 1S/C12H8S3/c1-3-10(13-6-1)9-5-8-15-12(9)11-4-2-7-14-11/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;s2;;d1;d2;d5;s5;d3s9;d4;d9s11;s6s10;s7s11;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;3.571,-1.8746,0;1.0015,0,0;3.8807,-.9222,0;2.5745,2.2119,0;-.3065,.9518,0;2.5711,-1.8718,0;3.5744,2.2091,0;2.2648,1.2595,0;1.3133,.9518,0;3.0719,-.3313,0;3.0735,.6687,0;.5008,1.5426,0;2.2589,-.9213,0;3.8866,1.2587,0;-.2944,-.4041,0;3.8643,-2.2795,0;1.2949,-.4049,0;4.3564,-.7683,0;2.2812,2.6169,0;-.7821,1.1061,0;2.2773,-2.2763,0;3.8682,2.6137,0;

Duplicates ChEBI50079

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50079.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50079.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50079.sdf

Formula	C₁₂H₈S₃
MW	248.38
InChIKey	SBVKMIQOXJYJIM-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	86.46121
PM7_Total_Energy_ev	-2110.97198
PM7_Electronic_Energy_ev	-12700.41366
PM7_Dipole_Debye	0.16186
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.761
PM7_LUMO_Energy_ev	-0.848
PM7_COSMO_Area_square_ang	244.7
PM7_COSMO_Volue_cubic_ang	276.33
PM7_Electron_Affinity_ev	0.848
PM7_Ionization_Energy_ev	8.761
PM7_Energy_Gap_ev	7.913
PM7_Global_Hardness_ev	3.9565
PM7_Global_Softness_ev	0.2527486414760521
PM7_Chemical_Potential_ev	-4.8045
PM7_Electronigativity_ev	4.8045
PM7_Back_Donation_Energy_ev	-0.989125
PM7_Electrophilicity_ev	2.9171262795399975
OPENEYE_Name	2,3-bis(2-thienyl)thiophene
SMILES	c1cc(sc1)c2ccsc2c3cccs3
Canonical_SMILES	c1csc(c1)c1sccc1c1cccs1
InChI	1/C12H8S3/c1-3-10(13-6-1)9-5-8-15-12(9)11-4-2-7-14-11/h1-8H
InChI_3D	1S/C12H8S3/c1-3-10(13-6-1)9-5-8-15-12(9)11-4-2-7-14-11/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;s2;;d1;d2;d5;s5;d3s9;d4;d9s11;s6s10;s7s11;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;3.571,-1.8746,0;1.0015,0,0;3.8807,-.9222,0;2.5745,2.2119,0;-.3065,.9518,0;2.5711,-1.8718,0;3.5744,2.2091,0;2.2648,1.2595,0;1.3133,.9518,0;3.0719,-.3313,0;3.0735,.6687,0;.5008,1.5426,0;2.2589,-.9213,0;3.8866,1.2587,0;-.2944,-.4041,0;3.8643,-2.2795,0;1.2949,-.4049,0;4.3564,-.7683,0;2.2812,2.6169,0;-.7821,1.1061,0;2.2773,-2.2763,0;3.8682,2.6137,0;
Duplicates	ChEBI50079
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50079.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50079.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50079.sdf