CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI25434 (7491)

Formula C₄H₈Cl₂S

MW 159.07

InChIKey QKSKPIVNLNLAAV-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 7

Chiral_Centers 0

ONatoms 0

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 0

Lipinski_Violations 0

XLogP3 0

XLogP 1.93

logP 2.1972

PSA 25.3

MR 38.525

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -28.47268

PM7_Total_Energy_ev -1310.24898

PM7_Electronic_Energy_ev -5269.34084

PM7_Dipole_Debye 5.21178

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.857

PM7_LUMO_Energy_ev -0.195

PM7_COSMO_Area_square_ang 173.85

PM7_COSMO_Volue_cubic_ang 175.95

PM7_Electron_Affinity_ev 0.195

PM7_Ionization_Energy_ev 8.857

PM7_Energy_Gap_ev 8.662

PM7_Global_Hardness_ev 4.331

PM7_Global_Softness_ev 0.23089355806972986

PM7_Chemical_Potential_ev -4.526

PM7_Electronigativity_ev 4.526

PM7_Back_Donation_Energy_ev -1.08275

PM7_Electrophilicity_ev 2.3648898637728006

OPENEYE_Name 1-chloro-2-(2-chloroethylsulfanyl)ethane

SMILES C(CCl)SCCCl

Canonical_SMILES ClCCSCCCl

InChI 1/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2

InChI_3D 1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2

AuxInfo 1/0/N:3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)/rA:15nCCCCSClClHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;-2,0,0;1,0,0;-3,0,0;-1,0,0;2,0,0;-4,0,0;0,-.5,0;0,.5,0;-2,-.5,0;-2,.5,0;1,-.5,0;1,.5,0;-3,.5,0;-3,-.5,0;

Duplicates ChEBI25434

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25434.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25434.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25434.sdf

Formula	C₄H₈Cl₂S
MW	159.07
InChIKey	QKSKPIVNLNLAAV-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	7
Chiral_Centers	0
ONatoms	0
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	0
Lipinski_Violations	0
XLogP3	0
XLogP	1.93
logP	2.1972
PSA	25.3
MR	38.525
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-28.47268
PM7_Total_Energy_ev	-1310.24898
PM7_Electronic_Energy_ev	-5269.34084
PM7_Dipole_Debye	5.21178
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.857
PM7_LUMO_Energy_ev	-0.195
PM7_COSMO_Area_square_ang	173.85
PM7_COSMO_Volue_cubic_ang	175.95
PM7_Electron_Affinity_ev	0.195
PM7_Ionization_Energy_ev	8.857
PM7_Energy_Gap_ev	8.662
PM7_Global_Hardness_ev	4.331
PM7_Global_Softness_ev	0.23089355806972986
PM7_Chemical_Potential_ev	-4.526
PM7_Electronigativity_ev	4.526
PM7_Back_Donation_Energy_ev	-1.08275
PM7_Electrophilicity_ev	2.3648898637728006
OPENEYE_Name	1-chloro-2-(2-chloroethylsulfanyl)ethane
SMILES	C(CCl)SCCCl
Canonical_SMILES	ClCCSCCCl
InChI	1/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2
InChI_3D	1S/C4H8Cl2S/c5-1-3-7-4-2-6/h1-4H2
AuxInfo	1/0/N:3,4,1,2,6,7,5/E:(1,2)(3,4)(5,6)/rA:15nCCCCSClClHHHHHHHH/rB:;s1;s2;s1s2;s3;s4;s1;s1;s2;s2;s3;s3;s4;s4;/rC:;-2,0,0;1,0,0;-3,0,0;-1,0,0;2,0,0;-4,0,0;0,-.5,0;0,.5,0;-2,-.5,0;-2,.5,0;1,-.5,0;1,.5,0;-3,.5,0;-3,-.5,0;
Duplicates	ChEBI25434
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25434.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25434.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000025250-0000025499/ChEBI25434.sdf