CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193952_t0 (107290)

Formula C₅H₈OS

MW 116.18

InChIKey IHRSRTFITLMUQC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 1

Number_Bonds 15

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.07

logP 1.568

PSA 48.03

MR 32.575

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -31.56747

PM7_Total_Energy_ev -1194.01498

PM7_Electronic_Energy_ev -5113.6374

PM7_Dipole_Debye 1.74799

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.119

PM7_LUMO_Energy_ev -0.037

PM7_COSMO_Area_square_ang 147.2

PM7_COSMO_Volue_cubic_ang 140.85

PM7_Electron_Affinity_ev 0.037

PM7_Ionization_Energy_ev 8.119

PM7_Energy_Gap_ev 8.082

PM7_Global_Hardness_ev 4.041

PM7_Global_Softness_ev 0.24746349913387775

PM7_Chemical_Potential_ev -4.078

PM7_Electronigativity_ev 4.078

PM7_Back_Donation_Energy_ev -1.01025

PM7_Electrophilicity_ev 2.057669388765157

OPENEYE_Name 5-methyl-2,3-dihydrofuran-4-thiol

SMILES C1(=C(OCC1)C)S

Canonical_SMILES SC1=C(C)OCC1

InChI 1/C5H8OS/c1-4-5(7)2-3-6-4/h7H,2-3H2,1H3

InChI_3D 1S/C5H8OS/c1-4-5(7)2-3-6-4/h7H,2-3H2,1H3

AuxInfo 1/0/N:5,3,4,2,1,6,7/rA:15nCCCCCOSHHHHHHHH/rB:d1;s1;s3;s2;s2s4;s1;s3;s3;s4;s4;s5;s5;s5;s7;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.3861,-1.2653,0;

Duplicates ChEBI193952_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193952_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193952_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193952_t0.sdf

Formula	C₅H₈OS
MW	116.18
InChIKey	IHRSRTFITLMUQC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	1
Number_Bonds	15
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.07
logP	1.568
PSA	48.03
MR	32.575
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-31.56747
PM7_Total_Energy_ev	-1194.01498
PM7_Electronic_Energy_ev	-5113.6374
PM7_Dipole_Debye	1.74799
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.119
PM7_LUMO_Energy_ev	-0.037
PM7_COSMO_Area_square_ang	147.2
PM7_COSMO_Volue_cubic_ang	140.85
PM7_Electron_Affinity_ev	0.037
PM7_Ionization_Energy_ev	8.119
PM7_Energy_Gap_ev	8.082
PM7_Global_Hardness_ev	4.041
PM7_Global_Softness_ev	0.24746349913387775
PM7_Chemical_Potential_ev	-4.078
PM7_Electronigativity_ev	4.078
PM7_Back_Donation_Energy_ev	-1.01025
PM7_Electrophilicity_ev	2.057669388765157
OPENEYE_Name	5-methyl-2,3-dihydrofuran-4-thiol
SMILES	C1(=C(OCC1)C)S
Canonical_SMILES	SC1=C(C)OCC1
InChI	1/C5H8OS/c1-4-5(7)2-3-6-4/h7H,2-3H2,1H3
InChI_3D	1S/C5H8OS/c1-4-5(7)2-3-6-4/h7H,2-3H2,1H3
AuxInfo	1/0/N:5,3,4,2,1,6,7/rA:15nCCCCCOSHHHHHHHH/rB:d1;s1;s3;s2;s2s4;s1;s3;s3;s4;s4;s5;s5;s5;s7;/rC:;-.3065,.9518,0;1.0015,0,0;1.3133,.9518,0;-1.2577,1.2604,0;.5008,1.5426,0;-.5888,-.8082,0;1.4904,-.1047,0;.9488,-.4972,0;1.5638,1.3845,0;1.7697,.7476,0;-1.412,.7848,0;-1.1034,1.736,0;-1.7333,1.4147,0;-.3861,-1.2653,0;
Duplicates	ChEBI193952_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193952_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193952_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193750-0000193999/ChEBI193952_t0.sdf