CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46611 (13646)

Formula H₃O₃PS

MW 114.06

InChIKey RYYWUUFWQRZTIU-UGMYVIKVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 8

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -2

logP -0.1616

PSA 102.59

MR 21.1674

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -200.70942

PM7_Total_Energy_ev -1282.0832

PM7_Electronic_Energy_ev -3456.23927

PM7_Dipole_Debye 1.91039

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.084

PM7_LUMO_Energy_ev -0.221

PM7_COSMO_Area_square_ang 117.78

PM7_COSMO_Volue_cubic_ang 105.32

PM7_Electron_Affinity_ev 0.221

PM7_Ionization_Energy_ev 9.084

PM7_Energy_Gap_ev 8.863

PM7_Global_Hardness_ev 4.4315

PM7_Global_Softness_ev 0.2256572266726842

PM7_Chemical_Potential_ev -4.6525

PM7_Electronigativity_ev 4.6525

PM7_Back_Donation_Energy_ev -1.107875

PM7_Electrophilicity_ev 2.44226066230396

OPENEYE_Name trihydroxy(thioxo)-$l^{5}-phosphane

SMILES OP(=S)(O)O

Canonical_SMILES OP(=S)(O)O

InChI 1/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)/f/h1-3H

InChI_3D 1S/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2,3)/F:m/E:m/rA:8nOOOPSHHH/rB:;;s1s2s3;d4;s1;s2;s3;/rC:;1,1,0;1,-1,0;1,0,0;2,0,0;-.25,-.433,0;.567,1.25,0;1.433,-1.25,0;

Duplicates ChEBI46611

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46611.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46611.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46611.sdf

Formula	H₃O₃PS
MW	114.06
InChIKey	RYYWUUFWQRZTIU-UGMYVIKVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	8
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-2
logP	-0.1616
PSA	102.59
MR	21.1674
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-200.70942
PM7_Total_Energy_ev	-1282.0832
PM7_Electronic_Energy_ev	-3456.23927
PM7_Dipole_Debye	1.91039
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.084
PM7_LUMO_Energy_ev	-0.221
PM7_COSMO_Area_square_ang	117.78
PM7_COSMO_Volue_cubic_ang	105.32
PM7_Electron_Affinity_ev	0.221
PM7_Ionization_Energy_ev	9.084
PM7_Energy_Gap_ev	8.863
PM7_Global_Hardness_ev	4.4315
PM7_Global_Softness_ev	0.2256572266726842
PM7_Chemical_Potential_ev	-4.6525
PM7_Electronigativity_ev	4.6525
PM7_Back_Donation_Energy_ev	-1.107875
PM7_Electrophilicity_ev	2.44226066230396
OPENEYE_Name	trihydroxy(thioxo)-$l^{5}-phosphane
SMILES	OP(=S)(O)O
Canonical_SMILES	OP(=S)(O)O
InChI	1/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)/f/h1-3H
InChI_3D	1S/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2,3)/F:m/E:m/rA:8nOOOPSHHH/rB:;;s1s2s3;d4;s1;s2;s3;/rC:;1,1,0;1,-1,0;1,0,0;2,0,0;-.25,-.433,0;.567,1.25,0;1.433,-1.25,0;
Duplicates	ChEBI46611
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46611.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46611.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46611.sdf