CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189748 (103895)

Formula C₂H₇O₂PS₂

MW 158.17

InChIKey DQIFTIUSYLKBOR-TULZNQERNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 1.69

logP 1.8128

PSA 97.71

MR 36.7353

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -127.82869

PM7_Total_Energy_ev -1461.92834

PM7_Electronic_Energy_ev -5252.37745

PM7_Dipole_Debye 1.94485

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.877

PM7_LUMO_Energy_ev -0.69

PM7_COSMO_Area_square_ang 166.41

PM7_COSMO_Volue_cubic_ang 167.44

PM7_Electron_Affinity_ev 0.69

PM7_Ionization_Energy_ev 8.877

PM7_Energy_Gap_ev 8.187

PM7_Global_Hardness_ev 4.0935

PM7_Global_Softness_ev 0.2442897276169537

PM7_Chemical_Potential_ev -4.7835

PM7_Electronigativity_ev 4.7835

PM7_Back_Donation_Energy_ev -1.023375

PM7_Electrophilicity_ev 2.7949031696592157

OPENEYE_Name bis(methylsulfanyl)phosphinic acid

SMILES CSP(=O)(O)SC

Canonical_SMILES CSP(=O)(SC)O

InChI 1/C2H7O2PS2/c1-6-5(3,4)7-2/h1-2H3,(H,3,4)/f/h3H

InChI_3D 1S/C2H7O2PS2/c1-6-5(3,4)7-2/h1-2H3,(H,3,4)

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(6,7)/F:1,2,4,3,5,6,7/E:(1,2)(6,7)/rA:14nCCOOPSSHHHHHHH/rB:;;;d3s4;s1s5;s2s5;s1;s1;s1;s2;s2;s2;s4;/rC:;2,2,0;-1,2,0;0,3,0;0,2,0;0,1,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;2,1.5,0;2,2.5,0;2.5,2,0;-.433,3.25,0;

Duplicates ChEBI189748

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189748.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189748.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189748.sdf

Formula	C₂H₇O₂PS₂
MW	158.17
InChIKey	DQIFTIUSYLKBOR-TULZNQERNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	1.69
logP	1.8128
PSA	97.71
MR	36.7353
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-127.82869
PM7_Total_Energy_ev	-1461.92834
PM7_Electronic_Energy_ev	-5252.37745
PM7_Dipole_Debye	1.94485
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.877
PM7_LUMO_Energy_ev	-0.69
PM7_COSMO_Area_square_ang	166.41
PM7_COSMO_Volue_cubic_ang	167.44
PM7_Electron_Affinity_ev	0.69
PM7_Ionization_Energy_ev	8.877
PM7_Energy_Gap_ev	8.187
PM7_Global_Hardness_ev	4.0935
PM7_Global_Softness_ev	0.2442897276169537
PM7_Chemical_Potential_ev	-4.7835
PM7_Electronigativity_ev	4.7835
PM7_Back_Donation_Energy_ev	-1.023375
PM7_Electrophilicity_ev	2.7949031696592157
OPENEYE_Name	bis(methylsulfanyl)phosphinic acid
SMILES	CSP(=O)(O)SC
Canonical_SMILES	CSP(=O)(SC)O
InChI	1/C2H7O2PS2/c1-6-5(3,4)7-2/h1-2H3,(H,3,4)/f/h3H
InChI_3D	1S/C2H7O2PS2/c1-6-5(3,4)7-2/h1-2H3,(H,3,4)
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(1,2)(3,4)(6,7)/F:1,2,4,3,5,6,7/E:(1,2)(6,7)/rA:14nCCOOPSSHHHHHHH/rB:;;;d3s4;s1s5;s2s5;s1;s1;s1;s2;s2;s2;s4;/rC:;2,2,0;-1,2,0;0,3,0;0,2,0;0,1,0;1,2,0;.5,0,0;0,-.5,0;-.5,0,0;2,1.5,0;2,2.5,0;2.5,2,0;-.433,3.25,0;
Duplicates	ChEBI189748
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189748.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189748.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189748.sdf