CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50090 (14306)

Formula C₁₂H₈S₃

MW 248.38

InChIKey DNAIRPZIPJONCV-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 88.55928

PM7_Total_Energy_ev -2110.94345

PM7_Electronic_Energy_ev -12146.73295

PM7_Dipole_Debye 0.20137

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.588

PM7_LUMO_Energy_ev -1.094

PM7_COSMO_Area_square_ang 253.19

PM7_COSMO_Volue_cubic_ang 271.93

PM7_Electron_Affinity_ev 1.094

PM7_Ionization_Energy_ev 8.588

PM7_Energy_Gap_ev 7.494

PM7_Global_Hardness_ev 3.747

PM7_Global_Softness_ev 0.26688017080330934

PM7_Chemical_Potential_ev -4.841

PM7_Electronigativity_ev 4.841

PM7_Back_Donation_Energy_ev -0.93675

PM7_Electrophilicity_ev 3.1272058980517747

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

SMILES c1cc(sc1)c2cc(sc2)c3cccs3

Canonical_SMILES c1csc(c1)c1scc(c1)c1cccs1

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

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

AuxInfo 1/0/N:1,2,3,4,6,7,5,8,9,10,11,12,13,14,15/rA:23nCCCCCCCCCCCCSSSHHHHHHHH/rB:;s1;s2;;d1;d2;;s5d8;d3s9;d4;d5s11;s6s10;s7s11;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;4.6625,4.561,0;1.0015,0,0;3.8532,3.971,0;2.5745,2.2119,0;-.3065,.9518,0;5.4709,3.9724,0;3.0735,.6687,0;2.2648,1.2595,0;1.3133,.9518,0;4.162,3.0182,0;3.5744,2.2091,0;.5008,1.5426,0;5.1666,3.0195,0;3.8866,1.2587,0;-.2944,-.4041,0;4.6624,5.061,0;1.2949,-.4049,0;3.3777,4.1253,0;2.2812,2.6169,0;-.7821,1.1061,0;5.9461,4.1279,0;3.0727,.1687,0;

Duplicates ChEBI50090

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50090.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50090.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50090.sdf

Formula	C₁₂H₈S₃
MW	248.38
InChIKey	DNAIRPZIPJONCV-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	88.55928
PM7_Total_Energy_ev	-2110.94345
PM7_Electronic_Energy_ev	-12146.73295
PM7_Dipole_Debye	0.20137
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.588
PM7_LUMO_Energy_ev	-1.094
PM7_COSMO_Area_square_ang	253.19
PM7_COSMO_Volue_cubic_ang	271.93
PM7_Electron_Affinity_ev	1.094
PM7_Ionization_Energy_ev	8.588
PM7_Energy_Gap_ev	7.494
PM7_Global_Hardness_ev	3.747
PM7_Global_Softness_ev	0.26688017080330934
PM7_Chemical_Potential_ev	-4.841
PM7_Electronigativity_ev	4.841
PM7_Back_Donation_Energy_ev	-0.93675
PM7_Electrophilicity_ev	3.1272058980517747
OPENEYE_Name	2,4-bis(2-thienyl)thiophene
SMILES	c1cc(sc1)c2cc(sc2)c3cccs3
Canonical_SMILES	c1csc(c1)c1scc(c1)c1cccs1
InChI	1/C12H8S3/c1-3-10(13-5-1)9-7-12(15-8-9)11-4-2-6-14-11/h1-8H
InChI_3D	1S/C12H8S3/c1-3-10(13-5-1)9-7-12(15-8-9)11-4-2-6-14-11/h1-8H
AuxInfo	1/0/N:1,2,3,4,6,7,5,8,9,10,11,12,13,14,15/rA:23nCCCCCCCCCCCCSSSHHHHHHHH/rB:;s1;s2;;d1;d2;;s5d8;d3s9;d4;d5s11;s6s10;s7s11;s8s12;s1;s2;s3;s4;s5;s6;s7;s8;/rC:;4.6625,4.561,0;1.0015,0,0;3.8532,3.971,0;2.5745,2.2119,0;-.3065,.9518,0;5.4709,3.9724,0;3.0735,.6687,0;2.2648,1.2595,0;1.3133,.9518,0;4.162,3.0182,0;3.5744,2.2091,0;.5008,1.5426,0;5.1666,3.0195,0;3.8866,1.2587,0;-.2944,-.4041,0;4.6624,5.061,0;1.2949,-.4049,0;3.3777,4.1253,0;2.2812,2.6169,0;-.7821,1.1061,0;5.9461,4.1279,0;3.0727,.1687,0;
Duplicates	ChEBI50090
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50090.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50090.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050000-0000050249/ChEBI50090.sdf