CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50089 (14305)

Formula C₁₂H₈S₃

MW 248.38

InChIKey XMTNPHVYRJHQFV-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 91.27384

PM7_Total_Energy_ev -2110.76204

PM7_Electronic_Energy_ev -12677.37511

PM7_Dipole_Debye 0.19709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.668

PM7_LUMO_Energy_ev -0.677

PM7_COSMO_Area_square_ang 246.73

PM7_COSMO_Volue_cubic_ang 277.53

PM7_Electron_Affinity_ev 0.677

PM7_Ionization_Energy_ev 8.668

PM7_Energy_Gap_ev 7.991

PM7_Global_Hardness_ev 3.9955

PM7_Global_Softness_ev 0.25028156676260793

PM7_Chemical_Potential_ev -4.6725

PM7_Electronigativity_ev 4.6725

PM7_Back_Donation_Energy_ev -0.998875

PM7_Electrophilicity_ev 2.73210565010637

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

SMILES c1cc(sc1)c2cscc2c3cccs3

Canonical_SMILES s1cc(c(c1)c1cccs1)c1cccs1

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

InChI_3D 1S/C12H8S3/c1-3-11(14-5-1)9-7-13-8-10(9)12-4-2-6-15-12/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)(14,15)/rA:23nCCCCCCCCCCCCSSSHHHHHHHH/rB:;s1;s2;d1;d2;;;d7;d8s9;d3s9;d4s10;s7s8;s5s11;s6s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;3.5732,-1.8723,0;1.0015,0,0;3.8826,-.9198,0;-.3065,.9518,0;2.5733,-1.8698,0;2.5764,2.2096,0;3.8867,1.2574,0;2.2648,1.2595,0;3.075,.6707,0;1.3133,.9518,0;3.0737,-.3293,0;3.5767,2.213,0;.5008,1.5426,0;2.2608,-.9195,0;-.2944,-.4041,0;3.8666,-2.2772,0;1.2949,-.4049,0;4.3583,-.7658,0;-.7821,1.1061,0;2.2796,-2.2745,0;2.2823,2.614,0;4.362,1.1022,0;

Duplicates ChEBI50089

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50089.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50089.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50089.sdf

Formula	C₁₂H₈S₃
MW	248.38
InChIKey	XMTNPHVYRJHQFV-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	91.27384
PM7_Total_Energy_ev	-2110.76204
PM7_Electronic_Energy_ev	-12677.37511
PM7_Dipole_Debye	0.19709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.668
PM7_LUMO_Energy_ev	-0.677
PM7_COSMO_Area_square_ang	246.73
PM7_COSMO_Volue_cubic_ang	277.53
PM7_Electron_Affinity_ev	0.677
PM7_Ionization_Energy_ev	8.668
PM7_Energy_Gap_ev	7.991
PM7_Global_Hardness_ev	3.9955
PM7_Global_Softness_ev	0.25028156676260793
PM7_Chemical_Potential_ev	-4.6725
PM7_Electronigativity_ev	4.6725
PM7_Back_Donation_Energy_ev	-0.998875
PM7_Electrophilicity_ev	2.73210565010637
OPENEYE_Name	3,4-bis(2-thienyl)thiophene
SMILES	c1cc(sc1)c2cscc2c3cccs3
Canonical_SMILES	s1cc(c(c1)c1cccs1)c1cccs1
InChI	1/C12H8S3/c1-3-11(14-5-1)9-7-13-8-10(9)12-4-2-6-15-12/h1-8H
InChI_3D	1S/C12H8S3/c1-3-11(14-5-1)9-7-13-8-10(9)12-4-2-6-15-12/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)(14,15)/rA:23nCCCCCCCCCCCCSSSHHHHHHHH/rB:;s1;s2;d1;d2;;;d7;d8s9;d3s9;d4s10;s7s8;s5s11;s6s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;3.5732,-1.8723,0;1.0015,0,0;3.8826,-.9198,0;-.3065,.9518,0;2.5733,-1.8698,0;2.5764,2.2096,0;3.8867,1.2574,0;2.2648,1.2595,0;3.075,.6707,0;1.3133,.9518,0;3.0737,-.3293,0;3.5767,2.213,0;.5008,1.5426,0;2.2608,-.9195,0;-.2944,-.4041,0;3.8666,-2.2772,0;1.2949,-.4049,0;4.3583,-.7658,0;-.7821,1.1061,0;2.2796,-2.2745,0;2.2823,2.614,0;4.362,1.1022,0;
Duplicates	ChEBI50089
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50089.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50089.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50089.sdf