CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03498 (3780)

Formula CH₃O₃PS

MW 126.07

InChIKey MJZCELCYTRONIX-UUKKYCJNNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 11

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 10

Rotat_Bonds 4

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP -1.43

logP 0.0514

PSA 106.14

MR 25.8371

ABS 0.85

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -133.77918

PM7_Total_Energy_ev -1402.27229

PM7_Electronic_Energy_ev -4050.54545

PM7_Dipole_Debye 9.06436

PM7_Point_Group Cs

PM7_HOMO_Energy_ev 0.727

PM7_LUMO_Energy_ev 7.874

PM7_COSMO_Area_square_ang 131.07

PM7_COSMO_Volue_cubic_ang 121.96

PM7_Electron_Affinity_ev -7.874

PM7_Ionization_Energy_ev -0.727

PM7_Energy_Gap_ev 7.147

PM7_Global_Hardness_ev 3.5735

PM7_Global_Softness_ev 0.2798376941374003

PM7_Chemical_Potential_ev 4.3005

PM7_Electronigativity_ev -4.3005

PM7_Back_Donation_Energy_ev -0.893375

PM7_Electrophilicity_ev 2.587701168322373

OPENEYE_Name phosphonatomethanethiol

SMILES C(P(=O)([O-])[O-])S

Canonical_SMILES SCP(=O)(O)O

InChI 1/CH5O3PS/c2-5(3,4)1-6/h6H,1H2,(H2,2,3,4)/p-2/fCH3O3PS/q-2

InChI_3D 1S/CH5O3PS/c2-5(3,4)1-6/h6H,1H2,(H2,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5,6/E:(2,3,4)/F:m/E:m/rA:9nCO-O-OPSHHH/rB:;;;s1s2s3d4;s1;s1;s1;s6;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;-1,0,0;0,-.5,0;0,.5,0;-1.25,-.433,0;

Duplicates DB03498

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03498.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03498.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03498.sdf

Formula	CH₃O₃PS
MW	126.07
InChIKey	MJZCELCYTRONIX-UUKKYCJNNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	11
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	10
Rotat_Bonds	4
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	-1.43
logP	0.0514
PSA	106.14
MR	25.8371
ABS	0.85
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-133.77918
PM7_Total_Energy_ev	-1402.27229
PM7_Electronic_Energy_ev	-4050.54545
PM7_Dipole_Debye	9.06436
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	0.727
PM7_LUMO_Energy_ev	7.874
PM7_COSMO_Area_square_ang	131.07
PM7_COSMO_Volue_cubic_ang	121.96
PM7_Electron_Affinity_ev	-7.874
PM7_Ionization_Energy_ev	-0.727
PM7_Energy_Gap_ev	7.147
PM7_Global_Hardness_ev	3.5735
PM7_Global_Softness_ev	0.2798376941374003
PM7_Chemical_Potential_ev	4.3005
PM7_Electronigativity_ev	-4.3005
PM7_Back_Donation_Energy_ev	-0.893375
PM7_Electrophilicity_ev	2.587701168322373
OPENEYE_Name	phosphonatomethanethiol
SMILES	C(P(=O)([O-])[O-])S
Canonical_SMILES	SCP(=O)(O)O
InChI	1/CH5O3PS/c2-5(3,4)1-6/h6H,1H2,(H2,2,3,4)/p-2/fCH3O3PS/q-2
InChI_3D	1S/CH5O3PS/c2-5(3,4)1-6/h6H,1H2,(H2,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5,6/E:(2,3,4)/F:m/E:m/rA:9nCO-O-OPSHHH/rB:;;;s1s2s3d4;s1;s1;s1;s6;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;-1,0,0;0,-.5,0;0,.5,0;-1.25,-.433,0;
Duplicates	DB03498
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03498.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03498.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003250-0000003499/DB03498.sdf