CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28812_p7 (8420)

Formula CH₅NO₃P

MW 110.03

InChIKey MGRVRXRGTBOSHW-SRKLFENBNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 13

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 12

Rotat_Bonds 3

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -2.5

logP -1.6365

PSA 94.98

MR 21.8732

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -164.87118

PM7_Total_Energy_ev -1439.73752

PM7_Electronic_Energy_ev -4513.43939

PM7_Dipole_Debye 10.84027

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.782

PM7_LUMO_Energy_ev 5.444

PM7_COSMO_Area_square_ang 119.79

PM7_COSMO_Volue_cubic_ang 107.6

PM7_Electron_Affinity_ev -5.444

PM7_Ionization_Energy_ev 3.782

PM7_Energy_Gap_ev 9.226

PM7_Global_Hardness_ev 4.613

PM7_Global_Softness_ev 0.21677866897897247

PM7_Chemical_Potential_ev 0.831

PM7_Electronigativity_ev -0.831

PM7_Back_Donation_Energy_ev -1.15325

PM7_Electrophilicity_ev 0.0748494472143941

OPENEYE_Name phosphonatomethylammonium

SMILES C([NH3+])P(=O)([O-])[O-]

Canonical_SMILES [NH3+]CP(=O)(O)O

InChI 1/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/p-1/fCH5NO3P/h2H/q-1

InChI_3D 1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/p+1

AuxInfo 1/1/N:1,2,3,4,5,6/E:(3,4,5)/F:m/E:m/rA:11nCN+OO-O-PHHHHH/rB:s1;;;;s1d3s4s5;s1;s1;s2;s2;s2;/rC:;1,0,0;-1,-1,0;-1,1,0;-2,0,0;-1,0,0;0,-.5,0;0,.5,0;1,.5,0;1.5,0,0;1,-.5,0;

Duplicates ChEBI28812_p7;ChEBI133674

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28812_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28812_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28812_p7.sdf

Formula	CH₅NO₃P
MW	110.03
InChIKey	MGRVRXRGTBOSHW-SRKLFENBNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	13
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	12
Rotat_Bonds	3
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-2.5
logP	-1.6365
PSA	94.98
MR	21.8732
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-164.87118
PM7_Total_Energy_ev	-1439.73752
PM7_Electronic_Energy_ev	-4513.43939
PM7_Dipole_Debye	10.84027
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.782
PM7_LUMO_Energy_ev	5.444
PM7_COSMO_Area_square_ang	119.79
PM7_COSMO_Volue_cubic_ang	107.6
PM7_Electron_Affinity_ev	-5.444
PM7_Ionization_Energy_ev	3.782
PM7_Energy_Gap_ev	9.226
PM7_Global_Hardness_ev	4.613
PM7_Global_Softness_ev	0.21677866897897247
PM7_Chemical_Potential_ev	0.831
PM7_Electronigativity_ev	-0.831
PM7_Back_Donation_Energy_ev	-1.15325
PM7_Electrophilicity_ev	0.0748494472143941
OPENEYE_Name	phosphonatomethylammonium
SMILES	C([NH3+])P(=O)([O-])[O-]
Canonical_SMILES	[NH3+]CP(=O)(O)O
InChI	1/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/p-1/fCH5NO3P/h2H/q-1
InChI_3D	1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6/E:(3,4,5)/F:m/E:m/rA:11nCN+OO-O-PHHHHH/rB:s1;;;;s1d3s4s5;s1;s1;s2;s2;s2;/rC:;1,0,0;-1,-1,0;-1,1,0;-2,0,0;-1,0,0;0,-.5,0;0,.5,0;1,.5,0;1.5,0,0;1,-.5,0;
Duplicates	ChEBI28812_p7;ChEBI133674
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28812_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28812_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28812_p7.sdf