CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178131 (94288)

Formula C₅H₆OS

MW 114.16

InChIKey BOWIFWCBNWWZOG-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 13

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 13

Rotat_Bonds 2

Unbranched_Chain 2

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 0.83

logP 1.2404

PSA 48.47

MR 30.4468

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -12.31151

PM7_Total_Energy_ev -1166.52834

PM7_Electronic_Energy_ev -4606.98108

PM7_Dipole_Debye 1.93327

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.902

PM7_LUMO_Energy_ev -0.372

PM7_COSMO_Area_square_ang 142.72

PM7_COSMO_Volue_cubic_ang 134.9

PM7_Electron_Affinity_ev 0.372

PM7_Ionization_Energy_ev 8.902

PM7_Energy_Gap_ev 8.53

PM7_Global_Hardness_ev 4.265

PM7_Global_Softness_ev 0.23446658851113716

PM7_Chemical_Potential_ev -4.637

PM7_Electronigativity_ev 4.637

PM7_Back_Donation_Energy_ev -1.06625

PM7_Electrophilicity_ev 2.5207232121922627

OPENEYE_Name 3-thienylmethanol

SMILES c1cscc1CO

Canonical_SMILES OCc1cscc1

InChI 1/C5H6OS/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2

InChI_3D 1S/C5H6OS/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2

AuxInfo 1/0/N:1,2,5,3,4,6,7/rA:13nCCCCCOSHHHHHH/rB:d1;;s1d3;s4;s5;s2s3;s1;s2;s3;s5;s5;s6;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.1751,-1.6195,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5678,0;

Duplicates ChEBI178131

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178131.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178131.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178131.sdf

Formula	C₅H₆OS
MW	114.16
InChIKey	BOWIFWCBNWWZOG-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	13
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	13
Rotat_Bonds	2
Unbranched_Chain	2
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	0.83
logP	1.2404
PSA	48.47
MR	30.4468
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-12.31151
PM7_Total_Energy_ev	-1166.52834
PM7_Electronic_Energy_ev	-4606.98108
PM7_Dipole_Debye	1.93327
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.902
PM7_LUMO_Energy_ev	-0.372
PM7_COSMO_Area_square_ang	142.72
PM7_COSMO_Volue_cubic_ang	134.9
PM7_Electron_Affinity_ev	0.372
PM7_Ionization_Energy_ev	8.902
PM7_Energy_Gap_ev	8.53
PM7_Global_Hardness_ev	4.265
PM7_Global_Softness_ev	0.23446658851113716
PM7_Chemical_Potential_ev	-4.637
PM7_Electronigativity_ev	4.637
PM7_Back_Donation_Energy_ev	-1.06625
PM7_Electrophilicity_ev	2.5207232121922627
OPENEYE_Name	3-thienylmethanol
SMILES	c1cscc1CO
Canonical_SMILES	OCc1cscc1
InChI	1/C5H6OS/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2
InChI_3D	1S/C5H6OS/c6-3-5-1-2-7-4-5/h1-2,4,6H,3H2
AuxInfo	1/0/N:1,2,5,3,4,6,7/rA:13nCCCCCOSHHHHHH/rB:d1;;s1d3;s4;s5;s2s3;s1;s2;s3;s5;s5;s6;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;1.5883,-.8097,0;2.1751,-1.6195,0;.5008,1.5426,0;-.2944,-.4041,0;-.7821,1.1061,0;1.789,1.1056,0;1.9932,-.5163,0;1.1834,-1.1031,0;2.6724,-1.5678,0;
Duplicates	ChEBI178131
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178131.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178131.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178000-0000178249/ChEBI178131.sdf