CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15573_p7 (4982)

Formula C₂H₇NO₃P

MW 124.06

InChIKey QQVDJLLNRSOCEL-HOIJFHLQNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 16

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 4

Unbranched_Chain 3

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 -2.86

logP -1.594

PSA 94.98

MR 26.6802

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -161.06567

PM7_Total_Energy_ev -1589.37719

PM7_Electronic_Energy_ev -5768.95901

PM7_Dipole_Debye 13.17148

PM7_Point_Group C1

PM7_HOMO_Energy_ev -3.374

PM7_LUMO_Energy_ev 5.059

PM7_COSMO_Area_square_ang 134.08

PM7_COSMO_Volue_cubic_ang 126.27

PM7_Electron_Affinity_ev -5.059

PM7_Ionization_Energy_ev 3.374

PM7_Energy_Gap_ev 8.433

PM7_Global_Hardness_ev 4.2165

PM7_Global_Softness_ev 0.23716352424997036

PM7_Chemical_Potential_ev 0.8425

PM7_Electronigativity_ev -0.8425

PM7_Back_Donation_Energy_ev -1.054125

PM7_Electrophilicity_ev 0.08417007589232776

OPENEYE_Name 2-phosphonatoethylammonium

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

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

InChI 1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/p-1/fC2H7NO3P/h3H/q-1

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

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(4,5,6)/F:m/E:m/rA:14nCCN+OO-O-PHHHHHHH/rB:s1;s1;;;;s2d4s5s6;s1;s1;s2;s2;s3;s3;s3;/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,.5,0;1.5,0,0;1,-.5,0;

Duplicates ChEBI15573_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15573_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15573_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15573_p7.sdf

Formula	C₂H₇NO₃P
MW	124.06
InChIKey	QQVDJLLNRSOCEL-HOIJFHLQNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	16
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	4
Unbranched_Chain	3
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	-2.86
logP	-1.594
PSA	94.98
MR	26.6802
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-161.06567
PM7_Total_Energy_ev	-1589.37719
PM7_Electronic_Energy_ev	-5768.95901
PM7_Dipole_Debye	13.17148
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-3.374
PM7_LUMO_Energy_ev	5.059
PM7_COSMO_Area_square_ang	134.08
PM7_COSMO_Volue_cubic_ang	126.27
PM7_Electron_Affinity_ev	-5.059
PM7_Ionization_Energy_ev	3.374
PM7_Energy_Gap_ev	8.433
PM7_Global_Hardness_ev	4.2165
PM7_Global_Softness_ev	0.23716352424997036
PM7_Chemical_Potential_ev	0.8425
PM7_Electronigativity_ev	-0.8425
PM7_Back_Donation_Energy_ev	-1.054125
PM7_Electrophilicity_ev	0.08417007589232776
OPENEYE_Name	2-phosphonatoethylammonium
SMILES	C(CP(=O)([O-])[O-])[NH3+]
Canonical_SMILES	[NH3+]CCP(=O)(O)O
InChI	1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/p-1/fC2H7NO3P/h3H/q-1
InChI_3D	1S/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/p+1
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(4,5,6)/F:m/E:m/rA:14nCCN+OO-O-PHHHHHHH/rB:s1;s1;;;;s2d4s5s6;s1;s1;s2;s2;s3;s3;s3;/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,.5,0;1.5,0,0;1,-.5,0;
Duplicates	ChEBI15573_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15573_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15573_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015500-0000015749/ChEBI15573_p7.sdf