CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI194675 (107851)

Formula C₇H₉ClO₂S₂

MW 224.72

InChIKey IOZZDGCOTAVBRK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 1

Number_Bonds 21

Rotat_Bonds 2

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 2.32

logP 3.6644

PSA 70.76

MR 52.037

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -66.62218

PM7_Total_Energy_ev -2191.99164

PM7_Electronic_Energy_ev -11751.40635

PM7_Dipole_Debye 5.45595

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.562

PM7_LUMO_Energy_ev -1.108

PM7_COSMO_Area_square_ang 212.06

PM7_COSMO_Volue_cubic_ang 236.89

PM7_Electron_Affinity_ev 1.108

PM7_Ionization_Energy_ev 9.562

PM7_Energy_Gap_ev 8.454

PM7_Global_Hardness_ev 4.227

PM7_Global_Softness_ev 0.2365744026496333

PM7_Chemical_Potential_ev -5.335

PM7_Electronigativity_ev 5.335

PM7_Back_Donation_Energy_ev -1.05675

PM7_Electrophilicity_ev 3.3667169387272295

OPENEYE_Name 3-chloro-4-isopropylsulfonyl-thiophene

SMILES c1c(c(cs1)Cl)S(=O)(=O)C(C)C

Canonical_SMILES CC(S(=O)(=O)c1cscc1Cl)C

InChI 1/C7H9ClO2S2/c1-5(2)12(9,10)7-4-11-3-6(7)8/h3-5H,1-2H3

InChI_3D 1S/C7H9ClO2S2/c1-5(2)12(9,10)7-4-11-3-6(7)8/h3-5H,1-2H3

AuxInfo 1/0/N:5,6,2,1,7,4,3,12,8,9,10,11/E:(1,2)(9,10)/CRV:12.6/rA:21nCCCCCCCOOSSClHHHHHHHHH/rB:;d1;d2s3;;;s5s6;;;s1s2;s3s7d8d9;s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-1.7665,-2.4247,0;-.3694,-2.2053,0;-1.1777,-1.6165,0;-1.3971,-.2194,0;.2194,-1.3971,0;.5008,1.5426,0;-.5888,-.8082,0;1.5883,-.8097,0;-.7821,1.1061,0;1.789,1.1056,0;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-2.061,-2.8289,0;-.6639,-2.6095,0;-.075,-1.8012,0;.0347,-2.4998,0;-1.5818,-1.3221,0;

Duplicates ChEBI194675

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194675.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194675.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194675.sdf

Formula	C₇H₉ClO₂S₂
MW	224.72
InChIKey	IOZZDGCOTAVBRK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	1
Number_Bonds	21
Rotat_Bonds	2
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	2.32
logP	3.6644
PSA	70.76
MR	52.037
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-66.62218
PM7_Total_Energy_ev	-2191.99164
PM7_Electronic_Energy_ev	-11751.40635
PM7_Dipole_Debye	5.45595
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.562
PM7_LUMO_Energy_ev	-1.108
PM7_COSMO_Area_square_ang	212.06
PM7_COSMO_Volue_cubic_ang	236.89
PM7_Electron_Affinity_ev	1.108
PM7_Ionization_Energy_ev	9.562
PM7_Energy_Gap_ev	8.454
PM7_Global_Hardness_ev	4.227
PM7_Global_Softness_ev	0.2365744026496333
PM7_Chemical_Potential_ev	-5.335
PM7_Electronigativity_ev	5.335
PM7_Back_Donation_Energy_ev	-1.05675
PM7_Electrophilicity_ev	3.3667169387272295
OPENEYE_Name	3-chloro-4-isopropylsulfonyl-thiophene
SMILES	c1c(c(cs1)Cl)S(=O)(=O)C(C)C
Canonical_SMILES	CC(S(=O)(=O)c1cscc1Cl)C
InChI	1/C7H9ClO2S2/c1-5(2)12(9,10)7-4-11-3-6(7)8/h3-5H,1-2H3
InChI_3D	1S/C7H9ClO2S2/c1-5(2)12(9,10)7-4-11-3-6(7)8/h3-5H,1-2H3
AuxInfo	1/0/N:5,6,2,1,7,4,3,12,8,9,10,11/E:(1,2)(9,10)/CRV:12.6/rA:21nCCCCCCCOOSSClHHHHHHHHH/rB:;d1;d2s3;;;s5s6;;;s1s2;s3s7d8d9;s4;s1;s2;s5;s5;s5;s6;s6;s6;s7;/rC:-.3065,.9518,0;1.3133,.9518,0;;1.0015,0,0;-1.7665,-2.4247,0;-.3694,-2.2053,0;-1.1777,-1.6165,0;-1.3971,-.2194,0;.2194,-1.3971,0;.5008,1.5426,0;-.5888,-.8082,0;1.5883,-.8097,0;-.7821,1.1061,0;1.789,1.1056,0;-2.1707,-2.1303,0;-1.3624,-2.7192,0;-2.061,-2.8289,0;-.6639,-2.6095,0;-.075,-1.8012,0;.0347,-2.4998,0;-1.5818,-1.3221,0;
Duplicates	ChEBI194675
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194675.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194675.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000194500-0000194749/ChEBI194675.sdf