CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189246 (103497)

Formula C₂H₂Cl₄O₄S₂

MW 295.97

InChIKey AYUNXIPJQQZDGJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 0

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 2.37

logP 3.4166

PSA 85.04

MR 48.878

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -147.22288

PM7_Total_Energy_ev -2873.23126

PM7_Electronic_Energy_ev -13795.36234

PM7_Dipole_Debye 3.17218

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.369

PM7_LUMO_Energy_ev -2.199

PM7_COSMO_Area_square_ang 209.73

PM7_COSMO_Volue_cubic_ang 239.13

PM7_Electron_Affinity_ev 2.199

PM7_Ionization_Energy_ev 11.369

PM7_Energy_Gap_ev 9.17

PM7_Global_Hardness_ev 4.585

PM7_Global_Softness_ev 0.21810250817884405

PM7_Chemical_Potential_ev -6.784

PM7_Electronigativity_ev 6.784

PM7_Back_Donation_Energy_ev -1.14625

PM7_Electrophilicity_ev 5.018828353326064

OPENEYE_Name dichloro(chloromethylsulfonyl)methanesulfonyl chloride

SMILES C(S(=O)(=O)C(S(=O)(=O)Cl)(Cl)Cl)Cl

Canonical_SMILES ClCS(=O)(=O)C(S(=O)(=O)Cl)(Cl)Cl

InChI 1/C2H2Cl4O4S2/c3-1-11(7,8)2(4,5)12(6,9)10/h1H2

InChI_3D 1S/C2H2Cl4O4S2/c3-1-11(7,8)2(4,5)12(6,9)10/h1H2

AuxInfo 1/0/N:1,2,9,10,11,12,3,4,5,6,7,8/E:(4,5)(7,8)(9,10)/CRV:11.6,12.6/rA:14nCCOOOOSSClClClClHH/rB:;;;;;s1s2d3d4;s2d5d6;s1;s2;s2;s8;s1;s1;/rC:;0,-2,0;1,-1,0;-1,-1,0;1,-3,0;-1,-3,0;0,-1,0;0,-3,0;0,1,0;1,-2,0;-1,-2,0;0,-4,0;.5,0,0;-.5,0,0;

Duplicates ChEBI189246

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189246.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189246.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189246.sdf

Formula	C₂H₂Cl₄O₄S₂
MW	295.97
InChIKey	AYUNXIPJQQZDGJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	0
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	2.37
logP	3.4166
PSA	85.04
MR	48.878
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-147.22288
PM7_Total_Energy_ev	-2873.23126
PM7_Electronic_Energy_ev	-13795.36234
PM7_Dipole_Debye	3.17218
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.369
PM7_LUMO_Energy_ev	-2.199
PM7_COSMO_Area_square_ang	209.73
PM7_COSMO_Volue_cubic_ang	239.13
PM7_Electron_Affinity_ev	2.199
PM7_Ionization_Energy_ev	11.369
PM7_Energy_Gap_ev	9.17
PM7_Global_Hardness_ev	4.585
PM7_Global_Softness_ev	0.21810250817884405
PM7_Chemical_Potential_ev	-6.784
PM7_Electronigativity_ev	6.784
PM7_Back_Donation_Energy_ev	-1.14625
PM7_Electrophilicity_ev	5.018828353326064
OPENEYE_Name	dichloro(chloromethylsulfonyl)methanesulfonyl chloride
SMILES	C(S(=O)(=O)C(S(=O)(=O)Cl)(Cl)Cl)Cl
Canonical_SMILES	ClCS(=O)(=O)C(S(=O)(=O)Cl)(Cl)Cl
InChI	1/C2H2Cl4O4S2/c3-1-11(7,8)2(4,5)12(6,9)10/h1H2
InChI_3D	1S/C2H2Cl4O4S2/c3-1-11(7,8)2(4,5)12(6,9)10/h1H2
AuxInfo	1/0/N:1,2,9,10,11,12,3,4,5,6,7,8/E:(4,5)(7,8)(9,10)/CRV:11.6,12.6/rA:14nCCOOOOSSClClClClHH/rB:;;;;;s1s2d3d4;s2d5d6;s1;s2;s2;s8;s1;s1;/rC:;0,-2,0;1,-1,0;-1,-1,0;1,-3,0;-1,-3,0;0,-1,0;0,-3,0;0,1,0;1,-2,0;-1,-2,0;0,-4,0;.5,0,0;-.5,0,0;
Duplicates	ChEBI189246
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189246.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189246.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189246.sdf