CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15573_p0 (4981)

Formula C₂H₈NO₃P

MW 125.06

InChIKey QQVDJLLNRSOCEL-NUMVZRSTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 15

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 4

HB_Donor 3

HB_Acceptor 3

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP -1.2

logP -0.1769

PSA 93.36

MR 25.4225

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -187.88903

PM7_Total_Energy_ev -1603.87872

PM7_Electronic_Energy_ev -5745.85297

PM7_Dipole_Debye 0.80886

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.832

PM7_LUMO_Energy_ev 0.544

PM7_COSMO_Area_square_ang 146.24

PM7_COSMO_Volue_cubic_ang 136.47

PM7_Electron_Affinity_ev -0.544

PM7_Ionization_Energy_ev 9.832

PM7_Energy_Gap_ev 10.376

PM7_Global_Hardness_ev 5.188

PM7_Global_Softness_ev 0.19275250578257516

PM7_Chemical_Potential_ev -4.644

PM7_Electronigativity_ev 4.644

PM7_Back_Donation_Energy_ev -1.297

PM7_Electrophilicity_ev 2.078521202775636

OPENEYE_Name 2-aminoethylphosphonic acid

SMILES C(CP(=O)(O)O)N

Canonical_SMILES NCCP(=O)(O)O

InChI 1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H

InChI_3D 1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(4,5,6)/F:1,2,3,5,6,4,7/E:(4,5)/rA:15nCCNOOOPHHHHHHHH/rB:s1;s1;;;;s2d4s5s6;s1;s1;s2;s2;s3;s3;s5;s6;/rC:;1,0,0;-1,0,0;2,1,0;2,-1,0;3,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;2.433,-1.25,0;3.25,.433,0;

Duplicates ChEBI15573_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15573_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15573_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15573_p0.sdf

Formula	C₂H₈NO₃P
MW	125.06
InChIKey	QQVDJLLNRSOCEL-NUMVZRSTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	15
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	4
HB_Donor	3
HB_Acceptor	3
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	-1.2
logP	-0.1769
PSA	93.36
MR	25.4225
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-187.88903
PM7_Total_Energy_ev	-1603.87872
PM7_Electronic_Energy_ev	-5745.85297
PM7_Dipole_Debye	0.80886
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.832
PM7_LUMO_Energy_ev	0.544
PM7_COSMO_Area_square_ang	146.24
PM7_COSMO_Volue_cubic_ang	136.47
PM7_Electron_Affinity_ev	-0.544
PM7_Ionization_Energy_ev	9.832
PM7_Energy_Gap_ev	10.376
PM7_Global_Hardness_ev	5.188
PM7_Global_Softness_ev	0.19275250578257516
PM7_Chemical_Potential_ev	-4.644
PM7_Electronigativity_ev	4.644
PM7_Back_Donation_Energy_ev	-1.297
PM7_Electrophilicity_ev	2.078521202775636
OPENEYE_Name	2-aminoethylphosphonic acid
SMILES	C(CP(=O)(O)O)N
Canonical_SMILES	NCCP(=O)(O)O
InChI	1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H
InChI_3D	1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(4,5,6)/F:1,2,3,5,6,4,7/E:(4,5)/rA:15nCCNOOOPHHHHHHHH/rB:s1;s1;;;;s2d4s5s6;s1;s1;s2;s2;s3;s3;s5;s6;/rC:;1,0,0;-1,0,0;2,1,0;2,-1,0;3,0,0;2,0,0;0,-.5,0;0,.5,0;1,.5,0;1,-.5,0;-1.25,-.433,0;-1.25,.433,0;2.433,-1.25,0;3.25,.433,0;
Duplicates	ChEBI15573_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15573_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15573_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15573_p0.sdf