CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194683 (107859)

Formula C₈H₁₁ClO₂S₃

MW 270.81

InChIKey MPDBDLJAXQENMV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 1

Number_Bonds 25

Rotat_Bonds 3

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 3.28

logP 4.3863

PSA 96.06

MR 63.758

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -64.77424

PM7_Total_Energy_ev -2518.63478

PM7_Electronic_Energy_ev -15028.16596

PM7_Dipole_Debye 4.42576

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.615

PM7_LUMO_Energy_ev -1.317

PM7_COSMO_Area_square_ang 242.93

PM7_COSMO_Volue_cubic_ang 284.69

PM7_Electron_Affinity_ev 1.317

PM7_Ionization_Energy_ev 8.615

PM7_Energy_Gap_ev 7.298

PM7_Global_Hardness_ev 3.649

PM7_Global_Softness_ev 0.2740476842970677

PM7_Chemical_Potential_ev -4.966

PM7_Electronigativity_ev 4.966

PM7_Back_Donation_Energy_ev -0.91225

PM7_Electrophilicity_ev 3.3791663469443685

OPENEYE_Name 4-chloro-3-isopropylsulfonyl-2-methylsulfanyl-thiophene

SMILES c1c(c(c(s1)SC)S(=O)(=O)C(C)C)Cl

Canonical_SMILES CSc1scc(c1S(=O)(=O)C(C)C)Cl

InChI 1/C8H11ClO2S3/c1-5(2)14(10,11)7-6(9)4-13-8(7)12-3/h4-5H,1-3H3

InChI_3D 1S/C8H11ClO2S3/c1-5(2)14(10,11)7-6(9)4-13-8(7)12-3/h4-5H,1-3H3

AuxInfo 1/0/N:5,6,7,1,8,3,2,4,14,9,10,12,11,13/E:(1,2)(10,11)/CRV:14.6/rA:25nCCCCCCCCOOSSSClHHHHHHHHHHH/rB:;d1s2;d2;;;;s5s6;;;s1s4;s4s7;s2s8d9d10;s3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:1.3133,.9518,0;;1.0015,0,0;-.3065,.9518,0;-.3694,-2.2053,0;-1.9859,-1.0276,0;-1.466,2.2385,0;-1.1777,-1.6165,0;-1.3971,-.2194,0;.2194,-1.3971,0;.5008,1.5426,0;-1.2577,1.2604,0;-.5888,-.8082,0;1.5883,-.8097,0;1.789,1.1056,0;-.6639,-2.6095,0;-.075,-1.8012,0;.0347,-2.4998,0;-2.2804,-1.4318,0;-1.6915,-.6235,0;-2.3901,-.7332,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;-1.4721,-2.0206,0;

Duplicates ChEBI194683

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194683.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194683.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194683.sdf

Formula	C₈H₁₁ClO₂S₃
MW	270.81
InChIKey	MPDBDLJAXQENMV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	1
Number_Bonds	25
Rotat_Bonds	3
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	3.28
logP	4.3863
PSA	96.06
MR	63.758
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-64.77424
PM7_Total_Energy_ev	-2518.63478
PM7_Electronic_Energy_ev	-15028.16596
PM7_Dipole_Debye	4.42576
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.615
PM7_LUMO_Energy_ev	-1.317
PM7_COSMO_Area_square_ang	242.93
PM7_COSMO_Volue_cubic_ang	284.69
PM7_Electron_Affinity_ev	1.317
PM7_Ionization_Energy_ev	8.615
PM7_Energy_Gap_ev	7.298
PM7_Global_Hardness_ev	3.649
PM7_Global_Softness_ev	0.2740476842970677
PM7_Chemical_Potential_ev	-4.966
PM7_Electronigativity_ev	4.966
PM7_Back_Donation_Energy_ev	-0.91225
PM7_Electrophilicity_ev	3.3791663469443685
OPENEYE_Name	4-chloro-3-isopropylsulfonyl-2-methylsulfanyl-thiophene
SMILES	c1c(c(c(s1)SC)S(=O)(=O)C(C)C)Cl
Canonical_SMILES	CSc1scc(c1S(=O)(=O)C(C)C)Cl
InChI	1/C8H11ClO2S3/c1-5(2)14(10,11)7-6(9)4-13-8(7)12-3/h4-5H,1-3H3
InChI_3D	1S/C8H11ClO2S3/c1-5(2)14(10,11)7-6(9)4-13-8(7)12-3/h4-5H,1-3H3
AuxInfo	1/0/N:5,6,7,1,8,3,2,4,14,9,10,12,11,13/E:(1,2)(10,11)/CRV:14.6/rA:25nCCCCCCCCOOSSSClHHHHHHHHHHH/rB:;d1s2;d2;;;;s5s6;;;s1s4;s4s7;s2s8d9d10;s3;s1;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;/rC:1.3133,.9518,0;;1.0015,0,0;-.3065,.9518,0;-.3694,-2.2053,0;-1.9859,-1.0276,0;-1.466,2.2385,0;-1.1777,-1.6165,0;-1.3971,-.2194,0;.2194,-1.3971,0;.5008,1.5426,0;-1.2577,1.2604,0;-.5888,-.8082,0;1.5883,-.8097,0;1.789,1.1056,0;-.6639,-2.6095,0;-.075,-1.8012,0;.0347,-2.4998,0;-2.2804,-1.4318,0;-1.6915,-.6235,0;-2.3901,-.7332,0;-.977,2.3426,0;-1.955,2.1343,0;-1.5702,2.7275,0;-1.4721,-2.0206,0;
Duplicates	ChEBI194683
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194683.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194683.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194683.sdf