CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI9679_m2 (4449)

Formula O₄P

MW 94.97

InChIKey NBIIXXVUZAFLBC-JHAIRZSJNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 8

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 7

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -3.51

logP -0.9286

PSA 87.57

MR 14.2629

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 7.78328

PM7_Total_Energy_ev -1349.53313

PM7_Electronic_Energy_ev -3109.83812

PM7_Dipole_Debye 0.00093

PM7_Point_Group Td

PM7_HOMO_Energy_ev 6.449

PM7_LUMO_Energy_ev 17.128

PM7_COSMO_Area_square_ang 96

PM7_COSMO_Volue_cubic_ang 78.19

PM7_Electron_Affinity_ev -17.128

PM7_Ionization_Energy_ev -6.449

PM7_Energy_Gap_ev 10.679

PM7_Global_Hardness_ev 5.3395

PM7_Global_Softness_ev 0.18728345350688266

PM7_Chemical_Potential_ev 11.7885

PM7_Electronigativity_ev -11.7885

PM7_Back_Donation_Energy_ev -1.334875

PM7_Electrophilicity_ev 13.01327205262665

OPENEYE_Name phosphate

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

Canonical_SMILES OP(=O)(O)O

InChI 1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3/fO4P/q-3

InChI_3D 1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5/E:(1,2,3,4)/F:m/E:m/rA:5nO-O-O-OP/rB:;;;s1s2s3d4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;

Duplicates ChEBI9679_m2;ChEBI9679_m3;ChEBI29932_s0;ChEBI33481_m2;ChEBI33481_m3;ChEBI37583_m1;ChEBI131371_m2;ChEBI131372_m2;ChEBI132107_m14;ChEBI149425_m1;ChEBI149427_m1;ChEBI149428_m1;ChEBI190298_m1;ChEBI190298_m2;ChEBI190301_m2

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9679_m2.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9679_m2.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9679_m2.sdf

Formula	O₄P
MW	94.97
InChIKey	NBIIXXVUZAFLBC-JHAIRZSJNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	8
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	7
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-3.51
logP	-0.9286
PSA	87.57
MR	14.2629
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	7.78328
PM7_Total_Energy_ev	-1349.53313
PM7_Electronic_Energy_ev	-3109.83812
PM7_Dipole_Debye	0.00093
PM7_Point_Group	Td
PM7_HOMO_Energy_ev	6.449
PM7_LUMO_Energy_ev	17.128
PM7_COSMO_Area_square_ang	96
PM7_COSMO_Volue_cubic_ang	78.19
PM7_Electron_Affinity_ev	-17.128
PM7_Ionization_Energy_ev	-6.449
PM7_Energy_Gap_ev	10.679
PM7_Global_Hardness_ev	5.3395
PM7_Global_Softness_ev	0.18728345350688266
PM7_Chemical_Potential_ev	11.7885
PM7_Electronigativity_ev	-11.7885
PM7_Back_Donation_Energy_ev	-1.334875
PM7_Electrophilicity_ev	13.01327205262665
OPENEYE_Name	phosphate
SMILES	[O-]P(=O)([O-])[O-]
Canonical_SMILES	OP(=O)(O)O
InChI	1/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)/p-3/fO4P/q-3
InChI_3D	1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5/E:(1,2,3,4)/F:m/E:m/rA:5nO-O-O-OP/rB:;;;s1s2s3d4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;
Duplicates	ChEBI9679_m2;ChEBI9679_m3;ChEBI29932_s0;ChEBI33481_m2;ChEBI33481_m3;ChEBI37583_m1;ChEBI131371_m2;ChEBI131372_m2;ChEBI132107_m14;ChEBI149425_m1;ChEBI149427_m1;ChEBI149428_m1;ChEBI190298_m1;ChEBI190298_m2;ChEBI190301_m2
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9679_m2.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9679_m2.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000009500-0000009749/ChEBI9679_m2.sdf