CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193289 (106652)

Formula C₁₃H₁₀OS₂

MW 246.34

InChIKey OWMCNWKJRDTTBD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 26

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 27

Rotat_Bonds 4

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 1

HB_Donor 1

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 3.9

logP 3.5064

PSA 76.71

MR 70.8348

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 81.0808

PM7_Total_Energy_ev -2378.0299

PM7_Electronic_Energy_ev -13302.12388

PM7_Dipole_Debye 1.57949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.635

PM7_LUMO_Energy_ev -1.147

PM7_COSMO_Area_square_ang 277.8

PM7_COSMO_Volue_cubic_ang 282.06

PM7_Electron_Affinity_ev 1.147

PM7_Ionization_Energy_ev 8.635

PM7_Energy_Gap_ev 7.488

PM7_Global_Hardness_ev 3.744

PM7_Global_Softness_ev 0.2670940170940171

PM7_Chemical_Potential_ev -4.891

PM7_Electronigativity_ev 4.891

PM7_Back_Donation_Energy_ev -0.936

PM7_Electrophilicity_ev 3.1946956463675216

OPENEYE_Name [5-(5-but-3-en-1-ynyl-2-thienyl)-2-thienyl]methanol

SMILES C(#CC=C)c1ccc(s1)c2ccc(s2)CO

Canonical_SMILES C=CC#Cc1ccc(s1)c1ccc(s1)CO

InChI 1/C13H10OS2/c1-2-3-4-10-5-7-12(15-10)13-8-6-11(9-14)16-13/h2,5-8,14H,1,9H2

InChI_3D 1S/C13H10OS2/c1-2-3-4-10-5-7-12(15-10)13-8-6-11(9-14)16-13/h2,5-8,14H,1,9H2

AuxInfo 1/0/N:11,12,2,1,3,6,4,5,13,7,10,8,9,14,15,16/rA:26nCCCCCCCCCCCCCOSSHHHHHHHHHH/rB:t1;;s3;;s5;s1d3;d4;d5s8;d6;;s2d11;s10;s13;s7s8;s9s10;s3;s4;s5;s6;s11;s11;s12;s13;s13;s14;/rC:-1.2577,1.2604,0;-2.2089,1.5691,0;;1.0015,0,0;3.0711,.6682,0;3.8824,1.2554,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.577,2.2092,0;-3.9029,1.2082,0;-3.1601,1.8777,0;4.1673,3.0163,0;4.7577,3.8234,0;.5008,1.5426,0;2.5724,2.2114,0;-.2944,-.4041,0;1.2949,-.4049,0;3.0696,.1682,0;4.3575,1.0994,0;-3.7988,.7192,0;-4.3785,1.3626,0;-3.2642,2.3667,0;3.7638,3.3115,0;4.5709,2.7211,0;4.5558,4.2809,0;

Duplicates ChEBI193289

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193289.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193289.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193289.sdf

Formula	C₁₃H₁₀OS₂
MW	246.34
InChIKey	OWMCNWKJRDTTBD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	26
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	27
Rotat_Bonds	4
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	1
HB_Donor	1
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	3.9
logP	3.5064
PSA	76.71
MR	70.8348
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	81.0808
PM7_Total_Energy_ev	-2378.0299
PM7_Electronic_Energy_ev	-13302.12388
PM7_Dipole_Debye	1.57949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.635
PM7_LUMO_Energy_ev	-1.147
PM7_COSMO_Area_square_ang	277.8
PM7_COSMO_Volue_cubic_ang	282.06
PM7_Electron_Affinity_ev	1.147
PM7_Ionization_Energy_ev	8.635
PM7_Energy_Gap_ev	7.488
PM7_Global_Hardness_ev	3.744
PM7_Global_Softness_ev	0.2670940170940171
PM7_Chemical_Potential_ev	-4.891
PM7_Electronigativity_ev	4.891
PM7_Back_Donation_Energy_ev	-0.936
PM7_Electrophilicity_ev	3.1946956463675216
OPENEYE_Name	[5-(5-but-3-en-1-ynyl-2-thienyl)-2-thienyl]methanol
SMILES	C(#CC=C)c1ccc(s1)c2ccc(s2)CO
Canonical_SMILES	C=CC#Cc1ccc(s1)c1ccc(s1)CO
InChI	1/C13H10OS2/c1-2-3-4-10-5-7-12(15-10)13-8-6-11(9-14)16-13/h2,5-8,14H,1,9H2
InChI_3D	1S/C13H10OS2/c1-2-3-4-10-5-7-12(15-10)13-8-6-11(9-14)16-13/h2,5-8,14H,1,9H2
AuxInfo	1/0/N:11,12,2,1,3,6,4,5,13,7,10,8,9,14,15,16/rA:26nCCCCCCCCCCCCCOSSHHHHHHHHHH/rB:t1;;s3;;s5;s1d3;d4;d5s8;d6;;s2d11;s10;s13;s7s8;s9s10;s3;s4;s5;s6;s11;s11;s12;s13;s13;s14;/rC:-1.2577,1.2604,0;-2.2089,1.5691,0;;1.0015,0,0;3.0711,.6682,0;3.8824,1.2554,0;-.3065,.9518,0;1.3133,.9518,0;2.2648,1.2595,0;3.577,2.2092,0;-3.9029,1.2082,0;-3.1601,1.8777,0;4.1673,3.0163,0;4.7577,3.8234,0;.5008,1.5426,0;2.5724,2.2114,0;-.2944,-.4041,0;1.2949,-.4049,0;3.0696,.1682,0;4.3575,1.0994,0;-3.7988,.7192,0;-4.3785,1.3626,0;-3.2642,2.3667,0;3.7638,3.3115,0;4.5709,2.7211,0;4.5558,4.2809,0;
Duplicates	ChEBI193289
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193289.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193289.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193250-0000193499/ChEBI193289.sdf