CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194821 (108006)

Formula C₈H₆O₂S

MW 166.19

InChIKey FRJNKYGTHPUSJR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 17

Number_Heavy_Atoms 11

Number_Rings 2

Number_Bonds 18

Rotat_Bonds 0

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1

logP 2.5254

PSA 42.52

MR 42.706

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -23.7306

PM7_Total_Energy_ev -1829.77792

PM7_Electronic_Energy_ev -8880.59158

PM7_Dipole_Debye 5.32539

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.006

PM7_LUMO_Energy_ev -1.233

PM7_COSMO_Area_square_ang 173.86

PM7_COSMO_Volue_cubic_ang 175.38

PM7_Electron_Affinity_ev 1.233

PM7_Ionization_Energy_ev 10.006

PM7_Energy_Gap_ev 8.773

PM7_Global_Hardness_ev 4.3865

PM7_Global_Softness_ev 0.22797218739313804

PM7_Chemical_Potential_ev -5.6195

PM7_Electronigativity_ev 5.6195

PM7_Back_Donation_Energy_ev -1.096625

PM7_Electrophilicity_ev 3.599541804399863

OPENEYE_Name benzothiophene 1,1-dioxide

SMILES c1ccc2c(c1)C=CS2(=O)=O

Canonical_SMILES O=S1(=O)C=Cc2c1cccc2

InChI 1/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H

InChI_3D 1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H

AuxInfo 1/0/N:1,2,3,4,7,8,5,6,9,10,11/E:(9,10)/CRV:11.6/rA:17nCCCCCCCCOOSHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;;s6s8d9d10;s1;s2;s3;s4;s7;s8;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;2.2871,2.2305,0;3.5598,1.8169,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;

Duplicates ChEBI194821

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194821.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194821.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194821.sdf

Formula	C₈H₆O₂S
MW	166.19
InChIKey	FRJNKYGTHPUSJR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	17
Number_Heavy_Atoms	11
Number_Rings	2
Number_Bonds	18
Rotat_Bonds	0
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1
logP	2.5254
PSA	42.52
MR	42.706
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-23.7306
PM7_Total_Energy_ev	-1829.77792
PM7_Electronic_Energy_ev	-8880.59158
PM7_Dipole_Debye	5.32539
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.006
PM7_LUMO_Energy_ev	-1.233
PM7_COSMO_Area_square_ang	173.86
PM7_COSMO_Volue_cubic_ang	175.38
PM7_Electron_Affinity_ev	1.233
PM7_Ionization_Energy_ev	10.006
PM7_Energy_Gap_ev	8.773
PM7_Global_Hardness_ev	4.3865
PM7_Global_Softness_ev	0.22797218739313804
PM7_Chemical_Potential_ev	-5.6195
PM7_Electronigativity_ev	5.6195
PM7_Back_Donation_Energy_ev	-1.096625
PM7_Electrophilicity_ev	3.599541804399863
OPENEYE_Name	benzothiophene 1,1-dioxide
SMILES	c1ccc2c(c1)C=CS2(=O)=O
Canonical_SMILES	O=S1(=O)C=Cc2c1cccc2
InChI	1/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H
InChI_3D	1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H
AuxInfo	1/0/N:1,2,3,4,7,8,5,6,9,10,11/E:(9,10)/CRV:11.6/rA:17nCCCCCCCCOOSHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;d7;;;s6s8d9d10;s1;s2;s3;s4;s7;s8;/rC:;0,1.0058,0;.868,-.4978,0;.868,1.5138,0;1.736,-.0012,0;1.736,1.0058,0;2.6938,-.3125,0;3.2858,.5023,0;2.2871,2.2305,0;3.5598,1.8169,0;2.6938,1.3169,0;-.4327,-.2506,0;-.4337,1.2545,0;.8677,-.9978,0;.868,2.0138,0;2.8483,-.788,0;3.7858,.5023,0;
Duplicates	ChEBI194821
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194821.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194821.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194821.sdf