CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194780 (107963)

Formula C₈H₁₀O₂S

MW 170.23

InChIKey VBQUDDWATQWCPP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 11

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

Unbranched_Chain 2

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 1.47

logP 2.561

PSA 42.52

MR 44.343

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -61.71756

PM7_Total_Energy_ev -1884.72547

PM7_Electronic_Energy_ev -9614.31261

PM7_Dipole_Debye 5.49628

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -10.267

PM7_LUMO_Energy_ev -0.517

PM7_COSMO_Area_square_ang 192.59

PM7_COSMO_Volue_cubic_ang 197.16

PM7_Electron_Affinity_ev 0.517

PM7_Ionization_Energy_ev 10.267

PM7_Energy_Gap_ev 9.75

PM7_Global_Hardness_ev 4.875

PM7_Global_Softness_ev 0.20512820512820512

PM7_Chemical_Potential_ev -5.392

PM7_Electronigativity_ev 5.392

PM7_Back_Donation_Energy_ev -1.21875

PM7_Electrophilicity_ev 2.9819142564102563

OPENEYE_Name ethylsulfonylbenzene

SMILES c1ccc(cc1)S(=O)(=O)CC

Canonical_SMILES CCS(=O)(=O)c1ccccc1

InChI 1/C8H10O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChI_3D 1S/C8H10O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

AuxInfo 1/0/N:7,8,1,2,3,4,5,6,9,10,11/E:(4,5)(6,7)(9,10)/CRV:11.6/rA:21nCCCCCCCCOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s6s8d9d10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.7604,0;-1,3.7604,0;0,4.7604,0;1,3.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;

Duplicates ChEBI194780

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194780.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194780.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194780.sdf

Formula	C₈H₁₀O₂S
MW	170.23
InChIKey	VBQUDDWATQWCPP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	11
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
Unbranched_Chain	2
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	1.47
logP	2.561
PSA	42.52
MR	44.343
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-61.71756
PM7_Total_Energy_ev	-1884.72547
PM7_Electronic_Energy_ev	-9614.31261
PM7_Dipole_Debye	5.49628
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-10.267
PM7_LUMO_Energy_ev	-0.517
PM7_COSMO_Area_square_ang	192.59
PM7_COSMO_Volue_cubic_ang	197.16
PM7_Electron_Affinity_ev	0.517
PM7_Ionization_Energy_ev	10.267
PM7_Energy_Gap_ev	9.75
PM7_Global_Hardness_ev	4.875
PM7_Global_Softness_ev	0.20512820512820512
PM7_Chemical_Potential_ev	-5.392
PM7_Electronigativity_ev	5.392
PM7_Back_Donation_Energy_ev	-1.21875
PM7_Electrophilicity_ev	2.9819142564102563
OPENEYE_Name	ethylsulfonylbenzene
SMILES	c1ccc(cc1)S(=O)(=O)CC
Canonical_SMILES	CCS(=O)(=O)c1ccccc1
InChI	1/C8H10O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
InChI_3D	1S/C8H10O2S/c1-2-11(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3
AuxInfo	1/0/N:7,8,1,2,3,4,5,6,9,10,11/E:(4,5)(6,7)(9,10)/CRV:11.6/rA:21nCCCCCCCCOOSHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;;s7;;;s6s8d9d10;s1;s2;s3;s4;s5;s7;s7;s7;s8;s8;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2,3.7604,0;-1,3.7604,0;0,4.7604,0;1,3.7604,0;0,3.7604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-2,3.2604,0;-2,4.2604,0;-2.5,3.7604,0;-1,4.2604,0;-1,3.2604,0;
Duplicates	ChEBI194780
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194780.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194780.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194750-0000194999/ChEBI194780.sdf