CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI50426 (14398)

Formula H₄O₆P₂S₂

MW 226.1

InChIKey QKBSYAOOLDJWIB-DLYQCVMXNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 14

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 13

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 6

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.01

logP 0.5532

PSA 185.28

MR 39.2702

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -353.24118

PM7_Total_Energy_ev -2535.22168

PM7_Electronic_Energy_ev -9911.42237

PM7_Dipole_Debye 1.78165

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.006

PM7_LUMO_Energy_ev -1.793

PM7_COSMO_Area_square_ang 177.05

PM7_COSMO_Volue_cubic_ang 186.94

PM7_Electron_Affinity_ev 1.793

PM7_Ionization_Energy_ev 9.006

PM7_Energy_Gap_ev 7.213

PM7_Global_Hardness_ev 3.6065

PM7_Global_Softness_ev 0.2772771384999307

PM7_Chemical_Potential_ev -5.3995

PM7_Electronigativity_ev 5.3995

PM7_Back_Donation_Energy_ev -0.901625

PM7_Electrophilicity_ev 4.041952065714682

OPENEYE_Name (phosphonodisulfanyl)phosphonic acid

SMILES O=P(O)(O)SSP(=O)(O)O

Canonical_SMILES OP(=O)(SSP(=O)(O)O)O

InChI 1/H4O6P2S2/c1-7(2,3)9-10-8(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H

InChI_3D 1S/H4O6P2S2/c1-7(2,3)9-10-8(4,5)6/h(H2,1,2,3)(H2,4,5,6)

AuxInfo 1/1/N:1,3,4,2,5,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8)(9,10)/gE:(1,2)/F:3,4,1,5,6,2,7,8,9,10/E:(1,2,4,5)(3,6)(7,8)(9,10)/rA:14nOOOOOOPPSSHHHH/rB:;;;;;d1s3s4;d2s5s6;s7;s8s9;s3;s4;s5;s6;/rC:;4.5,.866,0;1,1,0;1,-1,0;3.5,-.134,0;3.5,1.866,0;1,0,0;3.5,.866,0;2,0,0;2.5,.866,0;.567,1.25,0;1.433,-1.25,0;3.933,-.384,0;3.067,2.116,0;

Duplicates ChEBI50426

mol2_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50426.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50426.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50426.sdf

Formula	H₄O₆P₂S₂
MW	226.1
InChIKey	QKBSYAOOLDJWIB-DLYQCVMXNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	14
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	13
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	6
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.01
logP	0.5532
PSA	185.28
MR	39.2702
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-353.24118
PM7_Total_Energy_ev	-2535.22168
PM7_Electronic_Energy_ev	-9911.42237
PM7_Dipole_Debye	1.78165
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.006
PM7_LUMO_Energy_ev	-1.793
PM7_COSMO_Area_square_ang	177.05
PM7_COSMO_Volue_cubic_ang	186.94
PM7_Electron_Affinity_ev	1.793
PM7_Ionization_Energy_ev	9.006
PM7_Energy_Gap_ev	7.213
PM7_Global_Hardness_ev	3.6065
PM7_Global_Softness_ev	0.2772771384999307
PM7_Chemical_Potential_ev	-5.3995
PM7_Electronigativity_ev	5.3995
PM7_Back_Donation_Energy_ev	-0.901625
PM7_Electrophilicity_ev	4.041952065714682
OPENEYE_Name	(phosphonodisulfanyl)phosphonic acid
SMILES	O=P(O)(O)SSP(=O)(O)O
Canonical_SMILES	OP(=O)(SSP(=O)(O)O)O
InChI	1/H4O6P2S2/c1-7(2,3)9-10-8(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H
InChI_3D	1S/H4O6P2S2/c1-7(2,3)9-10-8(4,5)6/h(H2,1,2,3)(H2,4,5,6)
AuxInfo	1/1/N:1,3,4,2,5,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8)(9,10)/gE:(1,2)/F:3,4,1,5,6,2,7,8,9,10/E:(1,2,4,5)(3,6)(7,8)(9,10)/rA:14nOOOOOOPPSSHHHH/rB:;;;;;d1s3s4;d2s5s6;s7;s8s9;s3;s4;s5;s6;/rC:;4.5,.866,0;1,1,0;1,-1,0;3.5,-.134,0;3.5,1.866,0;1,0,0;3.5,.866,0;2,0,0;2.5,.866,0;.567,1.25,0;1.433,-1.25,0;3.933,-.384,0;3.067,2.116,0;
Duplicates	ChEBI50426
mol2_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50426.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50426.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000050000-0000099999/Compound-0000050250-0000050499/ChEBI50426.sdf