CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI46613 (13647)

Formula H₃O₃PS

MW 114.06

InChIKey RYYWUUFWQRZTIU-GHULBPAFNA-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 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -0.2

logP 0.0089

PSA 106.14

MR 21.0301

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -190.9728

PM7_Total_Energy_ev -1281.65896

PM7_Electronic_Energy_ev -3411.40561

PM7_Dipole_Debye 1.43559

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.365

PM7_LUMO_Energy_ev -0.862

PM7_COSMO_Area_square_ang 118.82

PM7_COSMO_Volue_cubic_ang 106.08

PM7_Electron_Affinity_ev 0.862

PM7_Ionization_Energy_ev 9.365

PM7_Energy_Gap_ev 8.503

PM7_Global_Hardness_ev 4.2515

PM7_Global_Softness_ev 0.2352111019640127

PM7_Chemical_Potential_ev -5.1135

PM7_Electronigativity_ev 5.1135

PM7_Back_Donation_Energy_ev -1.062875

PM7_Electrophilicity_ev 3.075136099023874

OPENEYE_Name sulfanylphosphonic acid

SMILES O=P(O)(O)S

Canonical_SMILES OP(=O)(S)O

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

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:2,3,1,4,5/E:(1,2)/rA:8nOOOPSHHH/rB:;;d1s2s3;s4;s2;s3;s5;/rC:;1,1,0;1,-1,0;1,0,0;2,0,0;.567,1.25,0;1.433,-1.25,0;2.25,.433,0;

Duplicates ChEBI46613

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46613.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46613.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46613.sdf

Formula	H₃O₃PS
MW	114.06
InChIKey	RYYWUUFWQRZTIU-GHULBPAFNA-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	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-0.2
logP	0.0089
PSA	106.14
MR	21.0301
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-190.9728
PM7_Total_Energy_ev	-1281.65896
PM7_Electronic_Energy_ev	-3411.40561
PM7_Dipole_Debye	1.43559
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.365
PM7_LUMO_Energy_ev	-0.862
PM7_COSMO_Area_square_ang	118.82
PM7_COSMO_Volue_cubic_ang	106.08
PM7_Electron_Affinity_ev	0.862
PM7_Ionization_Energy_ev	9.365
PM7_Energy_Gap_ev	8.503
PM7_Global_Hardness_ev	4.2515
PM7_Global_Softness_ev	0.2352111019640127
PM7_Chemical_Potential_ev	-5.1135
PM7_Electronigativity_ev	5.1135
PM7_Back_Donation_Energy_ev	-1.062875
PM7_Electrophilicity_ev	3.075136099023874
OPENEYE_Name	sulfanylphosphonic acid
SMILES	O=P(O)(O)S
Canonical_SMILES	OP(=O)(S)O
InChI	1/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)/f/h1-2,5H
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:2,3,1,4,5/E:(1,2)/rA:8nOOOPSHHH/rB:;;d1s2s3;s4;s2;s3;s5;/rC:;1,1,0;1,-1,0;1,0,0;2,0,0;.567,1.25,0;1.433,-1.25,0;2.25,.433,0;
Duplicates	ChEBI46613
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46613.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46613.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000046500-0000046749/ChEBI46613.sdf