CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI38603 (12408)

Formula C₅H₁₂ClO₂PS₂

MW 234.7

InChIKey QGTYWWGEWOBMAK-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 23

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 22

Rotat_Bonds 6

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.51

logP 3.864

PSA 85.66

MR 56.274

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.13716

PM7_Total_Energy_ev -2164.49245

PM7_Electronic_Energy_ev -10777.00153

PM7_Dipole_Debye 2.23721

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -8.872

PM7_LUMO_Energy_ev -1.328

PM7_COSMO_Area_square_ang 240.29

PM7_COSMO_Volue_cubic_ang 259.15

PM7_Electron_Affinity_ev 1.328

PM7_Ionization_Energy_ev 8.872

PM7_Energy_Gap_ev 7.544

PM7_Global_Hardness_ev 3.772

PM7_Global_Softness_ev 0.2651113467656416

PM7_Chemical_Potential_ev -5.1

PM7_Electronigativity_ev 5.1

PM7_Back_Donation_Energy_ev -0.943

PM7_Electrophilicity_ev 3.4477730646871687

OPENEYE_Name chloromethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane

SMILES CCOP(=S)(OCC)SCCl

Canonical_SMILES CCOP(=S)(SCCl)OCC

InChI 1/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3

InChI_3D 1S/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3

AuxInfo 1/0/N:1,2,3,4,5,11,6,7,8,9,10/E:(1,2)(3,4)(7,8)/rA:23nCCCCCOOPSSClHHHHHHHHHHHH/rB:;s1;s2;;s3;s4;s6s7;d8;s5s8;s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-3,3,0;0,1,0;-2,3,0;0,5,0;0,2,0;-1,3,0;0,3,0;1,3,0;0,4,0;0,6,0;.5,0,0;0,-.5,0;-.5,0,0;-3,2.5,0;-3,3.5,0;-3.5,3,0;-.5,1,0;.5,1,0;-2,3.5,0;-2,2.5,0;-.5,5,0;.5,5,0;

Duplicates ChEBI38603

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38603.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38603.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38603.sdf

Formula	C₅H₁₂ClO₂PS₂
MW	234.7
InChIKey	QGTYWWGEWOBMAK-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	23
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	22
Rotat_Bonds	6
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.51
logP	3.864
PSA	85.66
MR	56.274
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.13716
PM7_Total_Energy_ev	-2164.49245
PM7_Electronic_Energy_ev	-10777.00153
PM7_Dipole_Debye	2.23721
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-8.872
PM7_LUMO_Energy_ev	-1.328
PM7_COSMO_Area_square_ang	240.29
PM7_COSMO_Volue_cubic_ang	259.15
PM7_Electron_Affinity_ev	1.328
PM7_Ionization_Energy_ev	8.872
PM7_Energy_Gap_ev	7.544
PM7_Global_Hardness_ev	3.772
PM7_Global_Softness_ev	0.2651113467656416
PM7_Chemical_Potential_ev	-5.1
PM7_Electronigativity_ev	5.1
PM7_Back_Donation_Energy_ev	-0.943
PM7_Electrophilicity_ev	3.4477730646871687
OPENEYE_Name	chloromethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane
SMILES	CCOP(=S)(OCC)SCCl
Canonical_SMILES	CCOP(=S)(SCCl)OCC
InChI	1/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3
InChI_3D	1S/C5H12ClO2PS2/c1-3-7-9(10,8-4-2)11-5-6/h3-5H2,1-2H3
AuxInfo	1/0/N:1,2,3,4,5,11,6,7,8,9,10/E:(1,2)(3,4)(7,8)/rA:23nCCCCCOOPSSClHHHHHHHHHHHH/rB:;s1;s2;;s3;s4;s6s7;d8;s5s8;s5;s1;s1;s1;s2;s2;s2;s3;s3;s4;s4;s5;s5;/rC:;-3,3,0;0,1,0;-2,3,0;0,5,0;0,2,0;-1,3,0;0,3,0;1,3,0;0,4,0;0,6,0;.5,0,0;0,-.5,0;-.5,0,0;-3,2.5,0;-3,3.5,0;-3.5,3,0;-.5,1,0;.5,1,0;-2,3.5,0;-2,2.5,0;-.5,5,0;.5,5,0;
Duplicates	ChEBI38603
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38603.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38603.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000038500-0000038749/ChEBI38603.sdf