CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI568021 (108790)

Formula C₇H₄O₃S

MW 168.17

InChIKey SLYPOVJCSQHITR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 16

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.09

logP 1.5601

PSA 78.68

MR 42.384

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -80.7505

PM7_Total_Energy_ev -1976.0226

PM7_Electronic_Energy_ev -8875.69803

PM7_Dipole_Debye 5.31001

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.184

PM7_LUMO_Energy_ev -1.218

PM7_COSMO_Area_square_ang 172.19

PM7_COSMO_Volue_cubic_ang 171.24

PM7_Electron_Affinity_ev 1.218

PM7_Ionization_Energy_ev 9.184

PM7_Energy_Gap_ev 7.966

PM7_Global_Hardness_ev 3.983

PM7_Global_Softness_ev 0.25106703489831783

PM7_Chemical_Potential_ev -5.201

PM7_Electronigativity_ev 5.201

PM7_Back_Donation_Energy_ev -0.99575

PM7_Electrophilicity_ev 3.395731985940246

OPENEYE_Name 6-hydroxy-1,3-benzoxathiol-2-one

SMILES c1cc2c(cc1O)oc(=O)s2

Canonical_SMILES Oc1ccc2c(c1)oc(=O)s2

InChI 1/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H

InChI_3D 1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H

AuxInfo 1/0/N:1,2,3,5,4,6,7,10,8,9,11/rA:15nCCCCCCCOOOSHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s4s7;s5;s6s7;s1;s2;s3;s10;/rC:;.868,.5079,0;.868,-1.5037,0;1.736,-1.0071,0;0,-1.0058,0;1.736,0,0;3.2858,-.5036,0;4.2858,-.5035,0;2.6938,-1.3184,0;-.8653,-1.507,0;2.6938,.311,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.8646,-2.007,0;

Duplicates ChEBI568021

mol2_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000568000-0000568249/ChEBI568021.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000568000-0000568249/ChEBI568021.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000568000-0000568249/ChEBI568021.sdf

Formula	C₇H₄O₃S
MW	168.17
InChIKey	SLYPOVJCSQHITR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	16
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.09
logP	1.5601
PSA	78.68
MR	42.384
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-80.7505
PM7_Total_Energy_ev	-1976.0226
PM7_Electronic_Energy_ev	-8875.69803
PM7_Dipole_Debye	5.31001
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.184
PM7_LUMO_Energy_ev	-1.218
PM7_COSMO_Area_square_ang	172.19
PM7_COSMO_Volue_cubic_ang	171.24
PM7_Electron_Affinity_ev	1.218
PM7_Ionization_Energy_ev	9.184
PM7_Energy_Gap_ev	7.966
PM7_Global_Hardness_ev	3.983
PM7_Global_Softness_ev	0.25106703489831783
PM7_Chemical_Potential_ev	-5.201
PM7_Electronigativity_ev	5.201
PM7_Back_Donation_Energy_ev	-0.99575
PM7_Electrophilicity_ev	3.395731985940246
OPENEYE_Name	6-hydroxy-1,3-benzoxathiol-2-one
SMILES	c1cc2c(cc1O)oc(=O)s2
Canonical_SMILES	Oc1ccc2c(c1)oc(=O)s2
InChI	1/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
InChI_3D	1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
AuxInfo	1/0/N:1,2,3,5,4,6,7,10,8,9,11/rA:15nCCCCCCCOOOSHHHH/rB:d1;;s3;s1d3;s2d4;;d7;s4s7;s5;s6s7;s1;s2;s3;s10;/rC:;.868,.5079,0;.868,-1.5037,0;1.736,-1.0071,0;0,-1.0058,0;1.736,0,0;3.2858,-.5036,0;4.2858,-.5035,0;2.6938,-1.3184,0;-.8653,-1.507,0;2.6938,.311,0;-.4337,.2487,0;.868,1.0079,0;.8677,-2.0037,0;-.8646,-2.007,0;
Duplicates	ChEBI568021
mol2_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000568000-0000568249/ChEBI568021.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000568000-0000568249/ChEBI568021.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000550000-0000599999/Compound-0000568000-0000568249/ChEBI568021.sdf