CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29284 (8637)

Formula H₄O₈P₂

MW 193.97

InChIKey NUGJFLYPGQISPX-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 8

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -1.09

logP -0.88

PSA 153.14

MR 26.2582

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -429.66887

PM7_Total_Energy_ev -2771.49268

PM7_Electronic_Energy_ev -10470.94374

PM7_Dipole_Debye 1.55283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.85

PM7_LUMO_Energy_ev -1.625

PM7_COSMO_Area_square_ang 163.05

PM7_COSMO_Volue_cubic_ang 158.27

PM7_Electron_Affinity_ev 1.625

PM7_Ionization_Energy_ev 9.85

PM7_Energy_Gap_ev 8.225

PM7_Global_Hardness_ev 4.1125

PM7_Global_Softness_ev 0.24316109422492402

PM7_Chemical_Potential_ev -5.7375

PM7_Electronigativity_ev 5.7375

PM7_Back_Donation_Energy_ev -1.028125

PM7_Electrophilicity_ev 4.002298632218845

OPENEYE_Name phosphonooxy dihydrogen phosphate

SMILES O=P(O)(O)OOP(=O)(O)O

Canonical_SMILES OP(=O)(OOP(=O)(O)O)O

InChI 1/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H

InChI_3D 1S/H4O8P2/c1-9(2,3)7-8-10(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:14nOOOOOOOOPPHHHH/rB:;;;;;;s7;d1s3s4s7;d2s5s6s8;s3;s4;s5;s6;/rC:;4.5,-.866,0;1,1,0;1,-1,0;3.5,-1.866,0;3.5,.134,0;2,0,0;2.5,-.866,0;1,0,0;3.5,-.866,0;.567,1.25,0;1.433,-1.25,0;3.933,-2.116,0;3.067,.384,0;

Duplicates ChEBI29284

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29284.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29284.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29284.sdf

Formula	H₄O₈P₂
MW	193.97
InChIKey	NUGJFLYPGQISPX-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	8
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-1.09
logP	-0.88
PSA	153.14
MR	26.2582
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-429.66887
PM7_Total_Energy_ev	-2771.49268
PM7_Electronic_Energy_ev	-10470.94374
PM7_Dipole_Debye	1.55283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.85
PM7_LUMO_Energy_ev	-1.625
PM7_COSMO_Area_square_ang	163.05
PM7_COSMO_Volue_cubic_ang	158.27
PM7_Electron_Affinity_ev	1.625
PM7_Ionization_Energy_ev	9.85
PM7_Energy_Gap_ev	8.225
PM7_Global_Hardness_ev	4.1125
PM7_Global_Softness_ev	0.24316109422492402
PM7_Chemical_Potential_ev	-5.7375
PM7_Electronigativity_ev	5.7375
PM7_Back_Donation_Energy_ev	-1.028125
PM7_Electrophilicity_ev	4.002298632218845
OPENEYE_Name	phosphonooxy dihydrogen phosphate
SMILES	O=P(O)(O)OOP(=O)(O)O
Canonical_SMILES	OP(=O)(OOP(=O)(O)O)O
InChI	1/H4O8P2/c1-9(2,3)7-8-10(4,5)6/h(H2,1,2,3)(H2,4,5,6)/f/h1-2,4-5H
InChI_3D	1S/H4O8P2/c1-9(2,3)7-8-10(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:14nOOOOOOOOPPHHHH/rB:;;;;;;s7;d1s3s4s7;d2s5s6s8;s3;s4;s5;s6;/rC:;4.5,-.866,0;1,1,0;1,-1,0;3.5,-1.866,0;3.5,.134,0;2,0,0;2.5,-.866,0;1,0,0;3.5,-.866,0;.567,1.25,0;1.433,-1.25,0;3.933,-2.116,0;3.067,.384,0;
Duplicates	ChEBI29284
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29284.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29284.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29284.sdf