CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29694_t1 (8774)

Formula C₈H₃O₃S₂

MW 211.23

InChIKey RWJXTYSZCDAMCD-CDJOEPKTNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 17

Number_Heavy_Atoms 13

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 1.47

logP 1.5034

PSA 114.32

MR 53.883

ABS 0.85

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -92.68529

PM7_Total_Energy_ev -2263.29725

PM7_Electronic_Energy_ev -11176.78095

PM7_Dipole_Debye 5.26943

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.27

PM7_LUMO_Energy_ev 1.838

PM7_COSMO_Area_square_ang 200.13

PM7_COSMO_Volue_cubic_ang 212.34

PM7_Electron_Affinity_ev -1.838

PM7_Ionization_Energy_ev 4.27

PM7_Energy_Gap_ev 6.108

PM7_Global_Hardness_ev 3.054

PM7_Global_Softness_ev 0.3274394237066143

PM7_Chemical_Potential_ev -1.216

PM7_Electronigativity_ev 1.216

PM7_Back_Donation_Energy_ev -0.7635

PM7_Electrophilicity_ev 0.24208513425016373

OPENEYE_Name 3,4-dioxocyclohepta[c]oxathiole-8-thiolate

SMILES c1cc(c2c(c(=O)c1)c(=O)os2)[S-]

Canonical_SMILES Sc1cccc(=O)c2c1soc2=O

InChI 1/C8H4O3S2/c9-4-2-1-3-5(12)7-6(4)8(10)11-13-7/h1-3,12H/p-1/fC8H3O3S2/h12h/q-1

InChI_3D 1S/C8H4O3S2/c9-4-2-1-3-5(12)7-6(4)8(10)11-13-7/h1-3,12H

AuxInfo 1/1/N:1,3,2,5,7,4,6,8,11,9,10,12,13/F:m/rA:16nCCCCCCCCOOOS-SHHH/rB:s1;d1;;s3s4;d4;d2s6;s4;d8;s8;d5;s7;s6s10;s1;s2;s3;/rC:;.434,-.9043,0;.4318,.9084,0;2.2003,.5077,0;1.4123,1.1345,0;2.1989,-.4923,0;1.4131,-1.1217,0;3.1582,.8139,0;3.4718,1.7634,0;3.7428,.0008,0;1.6331,2.1098,0;1.6395,-2.0957,0;3.15,-.8066,0;-.5,-.0009,0;.1231,-1.2959,0;.1186,1.2982,0;

Duplicates ChEBI29694_t1

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29694_t1.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29694_t1.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29694_t1.sdf

Formula	C₈H₃O₃S₂
MW	211.23
InChIKey	RWJXTYSZCDAMCD-CDJOEPKTNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	17
Number_Heavy_Atoms	13
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	1.47
logP	1.5034
PSA	114.32
MR	53.883
ABS	0.85
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-92.68529
PM7_Total_Energy_ev	-2263.29725
PM7_Electronic_Energy_ev	-11176.78095
PM7_Dipole_Debye	5.26943
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.27
PM7_LUMO_Energy_ev	1.838
PM7_COSMO_Area_square_ang	200.13
PM7_COSMO_Volue_cubic_ang	212.34
PM7_Electron_Affinity_ev	-1.838
PM7_Ionization_Energy_ev	4.27
PM7_Energy_Gap_ev	6.108
PM7_Global_Hardness_ev	3.054
PM7_Global_Softness_ev	0.3274394237066143
PM7_Chemical_Potential_ev	-1.216
PM7_Electronigativity_ev	1.216
PM7_Back_Donation_Energy_ev	-0.7635
PM7_Electrophilicity_ev	0.24208513425016373
OPENEYE_Name	3,4-dioxocyclohepta[c]oxathiole-8-thiolate
SMILES	c1cc(c2c(c(=O)c1)c(=O)os2)[S-]
Canonical_SMILES	Sc1cccc(=O)c2c1soc2=O
InChI	1/C8H4O3S2/c9-4-2-1-3-5(12)7-6(4)8(10)11-13-7/h1-3,12H/p-1/fC8H3O3S2/h12h/q-1
InChI_3D	1S/C8H4O3S2/c9-4-2-1-3-5(12)7-6(4)8(10)11-13-7/h1-3,12H
AuxInfo	1/1/N:1,3,2,5,7,4,6,8,11,9,10,12,13/F:m/rA:16nCCCCCCCCOOOS-SHHH/rB:s1;d1;;s3s4;d4;d2s6;s4;d8;s8;d5;s7;s6s10;s1;s2;s3;/rC:;.434,-.9043,0;.4318,.9084,0;2.2003,.5077,0;1.4123,1.1345,0;2.1989,-.4923,0;1.4131,-1.1217,0;3.1582,.8139,0;3.4718,1.7634,0;3.7428,.0008,0;1.6331,2.1098,0;1.6395,-2.0957,0;3.15,-.8066,0;-.5,-.0009,0;.1231,-1.2959,0;.1186,1.2982,0;
Duplicates	ChEBI29694_t1
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29694_t1.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29694_t1.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029500-0000029749/ChEBI29694_t1.sdf