CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02423 (2694)

Formula H₃O₆P₂S

MW 193.03

InChIKey HWTUHTNZLQJJEV-ZNZTVWTNNA-M

Entry_Date 2023-09-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 9

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.53

logP -0.0446

PSA 158.93

MR 32.0777

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -430.63768

PM7_Total_Energy_ev -2348.26621

PM7_Electronic_Energy_ev -8377.55106

PM7_Dipole_Debye 4.43628

PM7_Point_Group C1

PM7_HOMO_Energy_ev -4.56

PM7_LUMO_Energy_ev 2.839

PM7_COSMO_Area_square_ang 162.19

PM7_COSMO_Volue_cubic_ang 158.42

PM7_Electron_Affinity_ev -2.839

PM7_Ionization_Energy_ev 4.56

PM7_Energy_Gap_ev 7.399

PM7_Global_Hardness_ev 3.6995

PM7_Global_Softness_ev 0.27030679821597514

PM7_Chemical_Potential_ev -0.8605

PM7_Electronigativity_ev 0.8605

PM7_Back_Donation_Energy_ev -0.924875

PM7_Electrophilicity_ev 0.10007571969185025

OPENEYE_Name [hydroxy(oxido)phosphinothioyl] dihydrogen phosphate

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

Canonical_SMILES OP(=O)(OP(=S)(O)O)O

InChI 1/H4O6P2S/c1-7(2,3)6-8(4,5)9/h(H2,1,2,3)(H2,4,5,9)/p-1/fH3O6P2S/h1-2,4H/q-1

InChI_3D 1S/H4O6P2S/c1-7(2,3)6-8(4,5)9/h(H2,1,2,3)(H2,4,5,9)

AuxInfo 1/1/N:2,4,5,1,3,6,8,7,9/E:(1,2,3)(4,5)/F:4,5,2,3,1,6,8,7,9/E:(1,2)/rA:12cO-OOOOOPPSHHH/rB:;;;;;s1s3s6;d2s4s5s6;d7;s3;s4;s5;/rC:;1,-3,0;1,1,0;0,-2,0;2,-2,0;1,-1,0;1,0,0;1,-2,0;2,0,0;.567,1.25,0;-.25,-2.433,0;2.25,-1.567,0;

Duplicates DB02423

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02423.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02423.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02423.sdf

Formula	H₃O₆P₂S
MW	193.03
InChIKey	HWTUHTNZLQJJEV-ZNZTVWTNNA-M
Entry_Date	2023-09-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	9
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.53
logP	-0.0446
PSA	158.93
MR	32.0777
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-430.63768
PM7_Total_Energy_ev	-2348.26621
PM7_Electronic_Energy_ev	-8377.55106
PM7_Dipole_Debye	4.43628
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-4.56
PM7_LUMO_Energy_ev	2.839
PM7_COSMO_Area_square_ang	162.19
PM7_COSMO_Volue_cubic_ang	158.42
PM7_Electron_Affinity_ev	-2.839
PM7_Ionization_Energy_ev	4.56
PM7_Energy_Gap_ev	7.399
PM7_Global_Hardness_ev	3.6995
PM7_Global_Softness_ev	0.27030679821597514
PM7_Chemical_Potential_ev	-0.8605
PM7_Electronigativity_ev	0.8605
PM7_Back_Donation_Energy_ev	-0.924875
PM7_Electrophilicity_ev	0.10007571969185025
OPENEYE_Name	[hydroxy(oxido)phosphinothioyl] dihydrogen phosphate
SMILES	[O-]P(=S)(O)OP(=O)(O)O
Canonical_SMILES	OP(=O)(OP(=S)(O)O)O
InChI	1/H4O6P2S/c1-7(2,3)6-8(4,5)9/h(H2,1,2,3)(H2,4,5,9)/p-1/fH3O6P2S/h1-2,4H/q-1
InChI_3D	1S/H4O6P2S/c1-7(2,3)6-8(4,5)9/h(H2,1,2,3)(H2,4,5,9)
AuxInfo	1/1/N:2,4,5,1,3,6,8,7,9/E:(1,2,3)(4,5)/F:4,5,2,3,1,6,8,7,9/E:(1,2)/rA:12cO-OOOOOPPSHHH/rB:;;;;;s1s3s6;d2s4s5s6;d7;s3;s4;s5;/rC:;1,-3,0;1,1,0;0,-2,0;2,-2,0;1,-1,0;1,0,0;1,-2,0;2,0,0;.567,1.25,0;-.25,-2.433,0;2.25,-1.567,0;
Duplicates	DB02423
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02423.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02423.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02423.sdf