CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50080 (14301)

Formula C₁₂H₈S₃

MW 248.38

InChIKey NVKLSOLRWOMZLC-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 90.91514

PM7_Total_Energy_ev -2110.76998

PM7_Electronic_Energy_ev -12730.64901

PM7_Dipole_Debye 0.25299

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.499

PM7_LUMO_Energy_ev -0.664

PM7_COSMO_Area_square_ang 247.56

PM7_COSMO_Volue_cubic_ang 278.47

PM7_Electron_Affinity_ev 0.664

PM7_Ionization_Energy_ev 8.499

PM7_Energy_Gap_ev 7.835

PM7_Global_Hardness_ev 3.9175

PM7_Global_Softness_ev 0.2552648372686662

PM7_Chemical_Potential_ev -4.5815

PM7_Electronigativity_ev 4.5815

PM7_Back_Donation_Energy_ev -0.979375

PM7_Electrophilicity_ev 2.679022622846203

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

SMILES c1cscc1c2ccsc2c3ccsc3

Canonical_SMILES s1ccc(c1)c1sccc1c1ccsc1

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

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

AuxInfo 1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:23nCCCCCCCCCCCCSSSHHHHHHHH/rB:;;d1;d2;d3;;;s1d7;s2d8;s3s9;s10d11;s4s7;s5s8;s6s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;.4555,-3.6289,0;3.0299,-1.417,0;-.3065,.9518,0;-.5445,-3.6261,0;3.3364,-2.3688,0;1.3133,.9518,0;-.0436,-2.0857,0;1.0015,0,0;.7651,-2.6765,0;2.0284,-1.417,0;1.7166,-2.3688,0;.5008,1.5426,0;-.8567,-2.6757,0;2.5291,-2.9596,0;-.2944,-.4041,0;.7487,-4.0339,0;3.3243,-1.0129,0;-.7821,1.1061,0;-.8383,-4.0307,0;3.812,-2.5231,0;1.789,1.1056,0;-.0428,-1.5857,0;

Duplicates ChEBI50080

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50080.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50080.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50080.sdf

Formula	C₁₂H₈S₃
MW	248.38
InChIKey	NVKLSOLRWOMZLC-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	90.91514
PM7_Total_Energy_ev	-2110.76998
PM7_Electronic_Energy_ev	-12730.64901
PM7_Dipole_Debye	0.25299
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.499
PM7_LUMO_Energy_ev	-0.664
PM7_COSMO_Area_square_ang	247.56
PM7_COSMO_Volue_cubic_ang	278.47
PM7_Electron_Affinity_ev	0.664
PM7_Ionization_Energy_ev	8.499
PM7_Energy_Gap_ev	7.835
PM7_Global_Hardness_ev	3.9175
PM7_Global_Softness_ev	0.2552648372686662
PM7_Chemical_Potential_ev	-4.5815
PM7_Electronigativity_ev	4.5815
PM7_Back_Donation_Energy_ev	-0.979375
PM7_Electrophilicity_ev	2.679022622846203
OPENEYE_Name	2,3-bis(3-thienyl)thiophene
SMILES	c1cscc1c2ccsc2c3ccsc3
Canonical_SMILES	s1ccc(c1)c1sccc1c1ccsc1
InChI	1/C12H8S3/c1-4-13-7-9(1)11-3-6-15-12(11)10-2-5-14-8-10/h1-8H
InChI_3D	1S/C12H8S3/c1-4-13-7-9(1)11-3-6-15-12(11)10-2-5-14-8-10/h1-8H
AuxInfo	1/0/N:1,2,3,4,5,6,7,8,9,10,11,12,13,14,15/rA:23nCCCCCCCCCCCCSSSHHHHHHHH/rB:;;d1;d2;d3;;;s1d7;s2d8;s3s9;s10d11;s4s7;s5s8;s6s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;.4555,-3.6289,0;3.0299,-1.417,0;-.3065,.9518,0;-.5445,-3.6261,0;3.3364,-2.3688,0;1.3133,.9518,0;-.0436,-2.0857,0;1.0015,0,0;.7651,-2.6765,0;2.0284,-1.417,0;1.7166,-2.3688,0;.5008,1.5426,0;-.8567,-2.6757,0;2.5291,-2.9596,0;-.2944,-.4041,0;.7487,-4.0339,0;3.3243,-1.0129,0;-.7821,1.1061,0;-.8383,-4.0307,0;3.812,-2.5231,0;1.789,1.1056,0;-.0428,-1.5857,0;
Duplicates	ChEBI50080
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50080.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50080.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50080.sdf