CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI29285 (8638)

Formula O₈P₂

MW 189.94

InChIKey NUGJFLYPGQISPX-JWTKZUKUNA-J

Entry_Date 2023-11-01

Net_Charge -4

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 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -4.64

logP -0.88

PSA 153.14

MR 26.2582

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -97.41802

PM7_Total_Energy_ev -2703.92661

PM7_Electronic_Energy_ev -8988.95975

PM7_Dipole_Debye 0.00292

PM7_Point_Group Ci

PM7_HOMO_Energy_ev 6.951

PM7_LUMO_Energy_ev 14.506

PM7_COSMO_Area_square_ang 168.38

PM7_COSMO_Volue_cubic_ang 154.34

PM7_Electron_Affinity_ev -14.506

PM7_Ionization_Energy_ev -6.951

PM7_Energy_Gap_ev 7.555

PM7_Global_Hardness_ev 3.7775

PM7_Global_Softness_ev 0.26472534745201853

PM7_Chemical_Potential_ev 10.7285

PM7_Electronigativity_ev -10.7285

PM7_Back_Donation_Energy_ev -0.944375

PM7_Electrophilicity_ev 15.235038021178028

OPENEYE_Name phosphonatooxy 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)/p-4/fO8P2/q-4

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:1,2,5,3,4,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8)(9,10)/gE:(1,2)/F:m/E:m/rA:10nO-O-O-O-OOOOPP/rB:;;;;;;s7;s1s2d5s7;s3s4d6s8;/rC:;1,1,0;4.5,-.866,0;3.5,-1.866,0;1,-1,0;3.5,.134,0;2,0,0;2.5,-.866,0;1,0,0;3.5,-.866,0;

Duplicates ChEBI29285

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29285.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29285.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29285.sdf

Formula	O₈P₂
MW	189.94
InChIKey	NUGJFLYPGQISPX-JWTKZUKUNA-J
Entry_Date	2023-11-01
Net_Charge	-4
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	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-4.64
logP	-0.88
PSA	153.14
MR	26.2582
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-97.41802
PM7_Total_Energy_ev	-2703.92661
PM7_Electronic_Energy_ev	-8988.95975
PM7_Dipole_Debye	0.00292
PM7_Point_Group	Ci
PM7_HOMO_Energy_ev	6.951
PM7_LUMO_Energy_ev	14.506
PM7_COSMO_Area_square_ang	168.38
PM7_COSMO_Volue_cubic_ang	154.34
PM7_Electron_Affinity_ev	-14.506
PM7_Ionization_Energy_ev	-6.951
PM7_Energy_Gap_ev	7.555
PM7_Global_Hardness_ev	3.7775
PM7_Global_Softness_ev	0.26472534745201853
PM7_Chemical_Potential_ev	10.7285
PM7_Electronigativity_ev	-10.7285
PM7_Back_Donation_Energy_ev	-0.944375
PM7_Electrophilicity_ev	15.235038021178028
OPENEYE_Name	phosphonatooxy 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)/p-4/fO8P2/q-4
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:1,2,5,3,4,6,7,8,9,10/E:(1,2,3,4,5,6)(7,8)(9,10)/gE:(1,2)/F:m/E:m/rA:10nO-O-O-O-OOOOPP/rB:;;;;;;s7;s1s2d5s7;s3s4d6s8;/rC:;1,1,0;4.5,-.866,0;3.5,-1.866,0;1,-1,0;3.5,.134,0;2,0,0;2.5,-.866,0;1,0,0;3.5,-.866,0;
Duplicates	ChEBI29285
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29285.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29285.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000029250-0000029499/ChEBI29285.sdf