CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI36603 (11899)

Formula C₄H₄OS

MW 100.14

InChIKey LWRYDHOHXNQTSK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 1

Number_Bonds 10

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 1

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 1

Lipinski_Violations 0

XLogP3 0

XLogP 1.89

logP 1.6293

PSA 38.77

MR 25.0055

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 16.44106

PM7_Total_Energy_ev -1015.54635

PM7_Electronic_Energy_ev -3562.8453

PM7_Dipole_Debye 4.49569

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.927

PM7_LUMO_Energy_ev -0.911

PM7_COSMO_Area_square_ang 121.49

PM7_COSMO_Volue_cubic_ang 111.24

PM7_Electron_Affinity_ev 0.911

PM7_Ionization_Energy_ev 8.927

PM7_Energy_Gap_ev 8.016

PM7_Global_Hardness_ev 4.008

PM7_Global_Softness_ev 0.249500998003992

PM7_Chemical_Potential_ev -4.919

PM7_Electronigativity_ev 4.919

PM7_Back_Donation_Energy_ev -1.002

PM7_Electrophilicity_ev 3.0185330588822357

OPENEYE_Name thiophene 1-oxide

SMILES c1ccs(=O)c1

Canonical_SMILES O=s1cccc1

InChI 1/C4H4OS/c5-6-3-1-2-4-6/h1-4H

InChI_3D 1S/C4H4OS/c5-6-3-1-2-4-6/h1-4H

AuxInfo 1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)/rA:10nCCCCOSHHHH/rB:s1;d1;d2;;s3s4d5;s1;s2;s3;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.789,1.1056,0;

Duplicates ChEBI36603

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36603.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36603.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36603.sdf

Formula	C₄H₄OS
MW	100.14
InChIKey	LWRYDHOHXNQTSK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	1
Number_Bonds	10
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	1
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	1
Lipinski_Violations	0
XLogP3	0
XLogP	1.89
logP	1.6293
PSA	38.77
MR	25.0055
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	16.44106
PM7_Total_Energy_ev	-1015.54635
PM7_Electronic_Energy_ev	-3562.8453
PM7_Dipole_Debye	4.49569
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.927
PM7_LUMO_Energy_ev	-0.911
PM7_COSMO_Area_square_ang	121.49
PM7_COSMO_Volue_cubic_ang	111.24
PM7_Electron_Affinity_ev	0.911
PM7_Ionization_Energy_ev	8.927
PM7_Energy_Gap_ev	8.016
PM7_Global_Hardness_ev	4.008
PM7_Global_Softness_ev	0.249500998003992
PM7_Chemical_Potential_ev	-4.919
PM7_Electronigativity_ev	4.919
PM7_Back_Donation_Energy_ev	-1.002
PM7_Electrophilicity_ev	3.0185330588822357
OPENEYE_Name	thiophene 1-oxide
SMILES	c1ccs(=O)c1
Canonical_SMILES	O=s1cccc1
InChI	1/C4H4OS/c5-6-3-1-2-4-6/h1-4H
InChI_3D	1S/C4H4OS/c5-6-3-1-2-4-6/h1-4H
AuxInfo	1/0/N:1,2,3,4,5,6/E:(1,2)(3,4)/rA:10nCCCCOSHHHH/rB:s1;d1;d2;;s3s4d5;s1;s2;s3;s4;/rC:;1.0015,0,0;-.3065,.9518,0;1.3133,.9518,0;.4993,2.5426,0;.5008,1.5426,0;-.2944,-.4041,0;1.2949,-.4049,0;-.7821,1.1061,0;1.789,1.1056,0;
Duplicates	ChEBI36603
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36603.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36603.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000036500-0000036749/ChEBI36603.sdf