CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28048 (7994)

Formula H₄NO₄P

MW 113.01

InChIKey JZTPOMIFAFKKSK-IBIRENAJNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.43

logP -0.3303

PSA 102.59

MR 16.8935

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -212.1351

PM7_Total_Energy_ev -1598.93204

PM7_Electronic_Energy_ev -4807.66207

PM7_Dipole_Debye 2.72635

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.942

PM7_LUMO_Energy_ev -0.957

PM7_COSMO_Area_square_ang 119.02

PM7_COSMO_Volue_cubic_ang 103.53

PM7_Electron_Affinity_ev 0.957

PM7_Ionization_Energy_ev 9.942

PM7_Energy_Gap_ev 8.985

PM7_Global_Hardness_ev 4.4925

PM7_Global_Softness_ev 0.22259321090706732

PM7_Chemical_Potential_ev -5.4495

PM7_Electronigativity_ev 5.4495

PM7_Back_Donation_Energy_ev -1.123125

PM7_Electrophilicity_ev 3.3051808848080135

OPENEYE_Name amino dihydrogen phosphate

SMILES NOP(=O)(O)O

Canonical_SMILES NOP(=O)(O)O

InChI 1/H4NO4P/c1-5-6(2,3)4/h1H2,(H2,2,3,4)/f/h2-3H

InChI_3D 1S/H4NO4P/c1-5-6(2,3)4/h1H2,(H2,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5,6/E:(2,3,4)/F:1,3,4,2,5,6/E:(2,3)/rA:10nNOOOOPHHHH/rB:;;;s1;d2s3s4s5;s1;s1;s3;s4;/rC:;2,1.7321,0;2.366,.366,0;.634,1.366,0;1,0,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;2.799,.616,0;.634,1.866,0;

Duplicates ChEBI28048

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28048.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28048.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28048.sdf

Formula	H₄NO₄P
MW	113.01
InChIKey	JZTPOMIFAFKKSK-IBIRENAJNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.43
logP	-0.3303
PSA	102.59
MR	16.8935
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-212.1351
PM7_Total_Energy_ev	-1598.93204
PM7_Electronic_Energy_ev	-4807.66207
PM7_Dipole_Debye	2.72635
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.942
PM7_LUMO_Energy_ev	-0.957
PM7_COSMO_Area_square_ang	119.02
PM7_COSMO_Volue_cubic_ang	103.53
PM7_Electron_Affinity_ev	0.957
PM7_Ionization_Energy_ev	9.942
PM7_Energy_Gap_ev	8.985
PM7_Global_Hardness_ev	4.4925
PM7_Global_Softness_ev	0.22259321090706732
PM7_Chemical_Potential_ev	-5.4495
PM7_Electronigativity_ev	5.4495
PM7_Back_Donation_Energy_ev	-1.123125
PM7_Electrophilicity_ev	3.3051808848080135
OPENEYE_Name	amino dihydrogen phosphate
SMILES	NOP(=O)(O)O
Canonical_SMILES	NOP(=O)(O)O
InChI	1/H4NO4P/c1-5-6(2,3)4/h1H2,(H2,2,3,4)/f/h2-3H
InChI_3D	1S/H4NO4P/c1-5-6(2,3)4/h1H2,(H2,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5,6/E:(2,3,4)/F:1,3,4,2,5,6/E:(2,3)/rA:10nNOOOOPHHHH/rB:;;;s1;d2s3s4s5;s1;s1;s3;s4;/rC:;2,1.7321,0;2.366,.366,0;.634,1.366,0;1,0,0;1.5,.866,0;-.25,-.433,0;-.25,.433,0;2.799,.616,0;.634,1.866,0;
Duplicates	ChEBI28048
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28048.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28048.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028000-0000028249/ChEBI28048.sdf