CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184980_s0 (99666)

Formula C₄H₆O₂S

MW 118.15

InChIKey CBMFNAVNFZNJMZ-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 1

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -0.5

logP -0.1159

PSA 65.1

MR 28.442

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -67.24655

PM7_Total_Energy_ev -1339.33308

PM7_Electronic_Energy_ev -5305.78151

PM7_Dipole_Debye 1.73238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.267

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 137.69

PM7_COSMO_Volue_cubic_ang 132.39

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 9.267

PM7_Energy_Gap_ev 8.479

PM7_Global_Hardness_ev 4.2395

PM7_Global_Softness_ev 0.23587687227267368

PM7_Chemical_Potential_ev -5.0275

PM7_Electronigativity_ev 5.0275

PM7_Back_Donation_Energy_ev -1.059875

PM7_Electrophilicity_ev 2.9809831642882414

OPENEYE_Name (4~{S})-4-sulfanyltetrahydrofuran-3-one

SMILES C1(=O)COCC1S

Canonical_SMILES O=C1COC[C@@H]1S

InChI 1/C4H6O2S/c5-3-1-6-2-4(3)7/h4,7H,1-2H2

InChI_3D 1S/C4H6O2S/c5-3-1-6-2-4(3)7/h4,7H,1-2H2/t4-/m0/s1

AuxInfo 1/0/N:2,3,1,4,5,6,7/rA:13cCCCCOOSHHHHHH/rB:s1;;s1s3;d1;s2s3;s4;s2;s2;s3;s3;s4;s7;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-.5888,-.8082,0;.5008,1.5426,0;2.7127,-.3666,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.8664,-.8424,0;

Duplicates ChEBI184980_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184980_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184980_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184980_s0.sdf

Formula	C₄H₆O₂S
MW	118.15
InChIKey	CBMFNAVNFZNJMZ-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	1
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-0.5
logP	-0.1159
PSA	65.1
MR	28.442
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-67.24655
PM7_Total_Energy_ev	-1339.33308
PM7_Electronic_Energy_ev	-5305.78151
PM7_Dipole_Debye	1.73238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.267
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	137.69
PM7_COSMO_Volue_cubic_ang	132.39
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	9.267
PM7_Energy_Gap_ev	8.479
PM7_Global_Hardness_ev	4.2395
PM7_Global_Softness_ev	0.23587687227267368
PM7_Chemical_Potential_ev	-5.0275
PM7_Electronigativity_ev	5.0275
PM7_Back_Donation_Energy_ev	-1.059875
PM7_Electrophilicity_ev	2.9809831642882414
OPENEYE_Name	(4~{S})-4-sulfanyltetrahydrofuran-3-one
SMILES	C1(=O)COCC1S
Canonical_SMILES	O=C1COC[C@@H]1S
InChI	1/C4H6O2S/c5-3-1-6-2-4(3)7/h4,7H,1-2H2
InChI_3D	1S/C4H6O2S/c5-3-1-6-2-4(3)7/h4,7H,1-2H2/t4-/m0/s1
AuxInfo	1/0/N:2,3,1,4,5,6,7/rA:13cCCCCOOSHHHHHH/rB:s1;;s1s3;d1;s2s3;s4;s2;s2;s3;s3;s4;s7;/rC:;-.3065,.9518,0;1.3133,.9518,0;1.0015,0,0;-.5888,-.8082,0;.5008,1.5426,0;2.7127,-.3666,0;-.7634,.7487,0;-.5571,1.3845,0;1.5638,1.3845,0;1.7697,.7476,0;.9488,-.4972,0;2.8664,-.8424,0;
Duplicates	ChEBI184980_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184980_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184980_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184980_s0.sdf