CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50085 (14304)

Formula C₁₂H₈S₃

MW 248.38

InChIKey VCVOIRBUZJKYOX-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 90.28804

PM7_Total_Energy_ev -2110.79918

PM7_Electronic_Energy_ev -12721.17571

PM7_Dipole_Debye 0.17169

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.663

PM7_LUMO_Energy_ev -0.728

PM7_COSMO_Area_square_ang 246.25

PM7_COSMO_Volue_cubic_ang 277.17

PM7_Electron_Affinity_ev 0.728

PM7_Ionization_Energy_ev 8.663

PM7_Energy_Gap_ev 7.935

PM7_Global_Hardness_ev 3.9675

PM7_Global_Softness_ev 0.2520478890989288

PM7_Chemical_Potential_ev -4.6955

PM7_Electronigativity_ev 4.6955

PM7_Back_Donation_Energy_ev -0.991875

PM7_Electrophilicity_ev 2.778540674228103

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

SMILES c1cc(sc1)c2ccsc2c3ccsc3

Canonical_SMILES s1ccc(c1)c1sccc1c1cccs1

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

InChI_3D 1S/C12H8S3/c1-2-11(14-5-1)10-4-7-15-12(10)9-3-6-13-8-9/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;;;d1;d3;d4;;s3d8;s4;d2s10;s9d10;s6s8;s5s11;s7s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;1.0015,0,0;2.2994,3.9734,0;3.0735,.6687,0;-.3065,.9518,0;1.4904,4.561,0;3.8824,1.2565,0;.9861,3.0217,0;1.9877,3.0217,0;2.2648,1.2595,0;1.3133,.9518,0;2.5745,2.212,0;.6776,3.9777,0;.5008,1.5426,0;3.5791,2.2097,0;-.2944,-.4041,0;1.2949,-.4049,0;2.7751,4.1274,0;3.0728,.1687,0;-.7821,1.1061,0;1.4918,5.061,0;4.3575,1.1005,0;.6918,2.6175,0;

Duplicates ChEBI50085

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50085.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50085.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50085.sdf

Formula	C₁₂H₈S₃
MW	248.38
InChIKey	VCVOIRBUZJKYOX-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	90.28804
PM7_Total_Energy_ev	-2110.79918
PM7_Electronic_Energy_ev	-12721.17571
PM7_Dipole_Debye	0.17169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.663
PM7_LUMO_Energy_ev	-0.728
PM7_COSMO_Area_square_ang	246.25
PM7_COSMO_Volue_cubic_ang	277.17
PM7_Electron_Affinity_ev	0.728
PM7_Ionization_Energy_ev	8.663
PM7_Energy_Gap_ev	7.935
PM7_Global_Hardness_ev	3.9675
PM7_Global_Softness_ev	0.2520478890989288
PM7_Chemical_Potential_ev	-4.6955
PM7_Electronigativity_ev	4.6955
PM7_Back_Donation_Energy_ev	-0.991875
PM7_Electrophilicity_ev	2.778540674228103
OPENEYE_Name	3-(2-thienyl)-2-(3-thienyl)thiophene
SMILES	c1cc(sc1)c2ccsc2c3ccsc3
Canonical_SMILES	s1ccc(c1)c1sccc1c1cccs1
InChI	1/C12H8S3/c1-2-11(14-5-1)10-4-7-15-12(10)9-3-6-13-8-9/h1-8H
InChI_3D	1S/C12H8S3/c1-2-11(14-5-1)10-4-7-15-12(10)9-3-6-13-8-9/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;;;d1;d3;d4;;s3d8;s4;d2s10;s9d10;s6s8;s5s11;s7s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;1.0015,0,0;2.2994,3.9734,0;3.0735,.6687,0;-.3065,.9518,0;1.4904,4.561,0;3.8824,1.2565,0;.9861,3.0217,0;1.9877,3.0217,0;2.2648,1.2595,0;1.3133,.9518,0;2.5745,2.212,0;.6776,3.9777,0;.5008,1.5426,0;3.5791,2.2097,0;-.2944,-.4041,0;1.2949,-.4049,0;2.7751,4.1274,0;3.0728,.1687,0;-.7821,1.1061,0;1.4918,5.061,0;4.3575,1.1005,0;.6918,2.6175,0;
Duplicates	ChEBI50085
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50085.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50085.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50085.sdf