CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187906 (102281)

Formula CH₅O₂PS

MW 112.08

InChIKey WXJXBKBJAKPJRN-IBIRENAJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 2

HB_Acceptor 2

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP -1.13

logP 0.5609

PSA 82.36

MR 24.8126

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -146.28354

PM7_Total_Energy_ev -1135.96126

PM7_Electronic_Energy_ev -3313.32126

PM7_Dipole_Debye 4.14731

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.852

PM7_LUMO_Energy_ev -0.097

PM7_COSMO_Area_square_ang 127.59

PM7_COSMO_Volue_cubic_ang 117.69

PM7_Electron_Affinity_ev 0.097

PM7_Ionization_Energy_ev 8.852

PM7_Energy_Gap_ev 8.755

PM7_Global_Hardness_ev 4.3775

PM7_Global_Softness_ev 0.2284408909194746

PM7_Chemical_Potential_ev -4.4745

PM7_Electronigativity_ev 4.4745

PM7_Back_Donation_Energy_ev -1.094375

PM7_Electrophilicity_ev 2.286824700171331

OPENEYE_Name dihydroxy-methyl-thioxo-$l^{5}-phosphane

SMILES CP(=S)(O)O

Canonical_SMILES CP(=S)(O)O

InChI 1/CH5O2PS/c1-4(2,3)5/h1H3,(H2,2,3,5)/f/h2-3H

InChI_3D 1S/CH5O2PS/c1-4(2,3)5/h1H3,(H2,2,3,5)

AuxInfo 1/1/N:1,2,3,4,5/E:(2,3)/F:m/E:m/rA:10nCOOPSHHHHH/rB:;;s1s2s3;d4;s1;s1;s1;s2;s3;/rC:;-1,1,0;1,1,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1.25,1.433,0;1.25,1.433,0;

Duplicates ChEBI187906

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187906.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187906.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187906.sdf

Formula	CH₅O₂PS
MW	112.08
InChIKey	WXJXBKBJAKPJRN-IBIRENAJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	2
HB_Acceptor	2
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	-1.13
logP	0.5609
PSA	82.36
MR	24.8126
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-146.28354
PM7_Total_Energy_ev	-1135.96126
PM7_Electronic_Energy_ev	-3313.32126
PM7_Dipole_Debye	4.14731
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.852
PM7_LUMO_Energy_ev	-0.097
PM7_COSMO_Area_square_ang	127.59
PM7_COSMO_Volue_cubic_ang	117.69
PM7_Electron_Affinity_ev	0.097
PM7_Ionization_Energy_ev	8.852
PM7_Energy_Gap_ev	8.755
PM7_Global_Hardness_ev	4.3775
PM7_Global_Softness_ev	0.2284408909194746
PM7_Chemical_Potential_ev	-4.4745
PM7_Electronigativity_ev	4.4745
PM7_Back_Donation_Energy_ev	-1.094375
PM7_Electrophilicity_ev	2.286824700171331
OPENEYE_Name	dihydroxy-methyl-thioxo-$l^{5}-phosphane
SMILES	CP(=S)(O)O
Canonical_SMILES	CP(=S)(O)O
InChI	1/CH5O2PS/c1-4(2,3)5/h1H3,(H2,2,3,5)/f/h2-3H
InChI_3D	1S/CH5O2PS/c1-4(2,3)5/h1H3,(H2,2,3,5)
AuxInfo	1/1/N:1,2,3,4,5/E:(2,3)/F:m/E:m/rA:10nCOOPSHHHHH/rB:;;s1s2s3;d4;s1;s1;s1;s2;s3;/rC:;-1,1,0;1,1,0;0,1,0;0,2,0;.5,0,0;0,-.5,0;-.5,0,0;-1.25,1.433,0;1.25,1.433,0;
Duplicates	ChEBI187906
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187906.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187906.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187906.sdf