CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15907 (5259)

Formula H₄NO₃P

MW 97.01

InChIKey PTMHPRAIXMAOOB-MSTSDFGSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 9

Number_Heavy_Atoms 5

Number_Rings 0

Number_Bonds 8

Rotat_Bonds 2

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.18

logP -0.2619

PSA 93.36

MR 15.8085

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.33939

PM7_Total_Energy_ev -1304.36837

PM7_Electronic_Energy_ev -3599.84927

PM7_Dipole_Debye 0.82609

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -9.417

PM7_LUMO_Energy_ev 0.432

PM7_COSMO_Area_square_ang 106.62

PM7_COSMO_Volue_cubic_ang 90.54

PM7_Electron_Affinity_ev -0.432

PM7_Ionization_Energy_ev 9.417

PM7_Energy_Gap_ev 9.849

PM7_Global_Hardness_ev 4.9245

PM7_Global_Softness_ev 0.2030663011473246

PM7_Chemical_Potential_ev -4.4925

PM7_Electronigativity_ev 4.4925

PM7_Back_Donation_Energy_ev -1.231125

PM7_Electrophilicity_ev 2.049198522692659

OPENEYE_Name aminophosphonic acid

SMILES NP(=O)(O)O

Canonical_SMILES NP(=O)(O)O

InChI 1/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/f/h2-3H,1H2

InChI_3D 1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)

AuxInfo 1/1/N:1,2,3,4,5/E:(2,3,4)/F:1,3,4,2,5/E:(2,3)/rA:9nNOOOPHHHH/rB:;;;s1d2s3s4;s1;s1;s3;s4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;-.25,-.433,0;-.25,.433,0;1.433,-1.25,0;2.25,.433,0;

Duplicates ChEBI15907

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15907.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15907.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15907.sdf

Formula	H₄NO₃P
MW	97.01
InChIKey	PTMHPRAIXMAOOB-MSTSDFGSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	9
Number_Heavy_Atoms	5
Number_Rings	0
Number_Bonds	8
Rotat_Bonds	2
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.18
logP	-0.2619
PSA	93.36
MR	15.8085
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.33939
PM7_Total_Energy_ev	-1304.36837
PM7_Electronic_Energy_ev	-3599.84927
PM7_Dipole_Debye	0.82609
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-9.417
PM7_LUMO_Energy_ev	0.432
PM7_COSMO_Area_square_ang	106.62
PM7_COSMO_Volue_cubic_ang	90.54
PM7_Electron_Affinity_ev	-0.432
PM7_Ionization_Energy_ev	9.417
PM7_Energy_Gap_ev	9.849
PM7_Global_Hardness_ev	4.9245
PM7_Global_Softness_ev	0.2030663011473246
PM7_Chemical_Potential_ev	-4.4925
PM7_Electronigativity_ev	4.4925
PM7_Back_Donation_Energy_ev	-1.231125
PM7_Electrophilicity_ev	2.049198522692659
OPENEYE_Name	aminophosphonic acid
SMILES	NP(=O)(O)O
Canonical_SMILES	NP(=O)(O)O
InChI	1/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)/f/h2-3H,1H2
InChI_3D	1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)
AuxInfo	1/1/N:1,2,3,4,5/E:(2,3,4)/F:1,3,4,2,5/E:(2,3)/rA:9nNOOOPHHHH/rB:;;;s1d2s3s4;s1;s1;s3;s4;/rC:;1,1,0;1,-1,0;2,0,0;1,0,0;-.25,-.433,0;-.25,.433,0;1.433,-1.25,0;2.25,.433,0;
Duplicates	ChEBI15907
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15907.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15907.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15907.sdf