CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28812_p0 (8419)

Formula CH₆NO₃P

MW 111.04

InChIKey MGRVRXRGTBOSHW-ICLDPWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 12

Number_Heavy_Atoms 6

Number_Rings 0

Number_Bonds 11

Rotat_Bonds 3

Unbranched_Chain 2

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 -1.17

logP -0.2194

PSA 93.36

MR 20.6155

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -179.59623

PM7_Total_Energy_ev -1453.75971

PM7_Electronic_Energy_ev -4646.20103

PM7_Dipole_Debye 3.64082

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.667

PM7_LUMO_Energy_ev 0.409

PM7_COSMO_Area_square_ang 125.99

PM7_COSMO_Volue_cubic_ang 113.47

PM7_Electron_Affinity_ev -0.409

PM7_Ionization_Energy_ev 9.667

PM7_Energy_Gap_ev 10.076

PM7_Global_Hardness_ev 5.038

PM7_Global_Softness_ev 0.19849146486701072

PM7_Chemical_Potential_ev -4.629

PM7_Electronigativity_ev 4.629

PM7_Back_Donation_Energy_ev -1.2595

PM7_Electrophilicity_ev 2.126601925367209

OPENEYE_Name aminomethylphosphonic acid

SMILES C(N)P(=O)(O)O

Canonical_SMILES NCP(=O)(O)O

InChI 1/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/f/h3-4H

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

AuxInfo 1/1/N:1,2,3,4,5,6/E:(3,4,5)/F:1,2,4,5,3,6/E:(3,4)/rA:12nCNOOOPHHHHHH/rB:s1;;;;s1d3s4s5;s1;s1;s2;s2;s4;s5;/rC:;1,0,0;-1,-1,0;-1,1,0;-2,0,0;-1,0,0;0,-.5,0;0,.5,0;1.25,.433,0;1.25,-.433,0;-1.433,1.25,0;-2.25,-.433,0;

Duplicates ChEBI28812_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28812_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28812_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28812_p0.sdf

Formula	CH₆NO₃P
MW	111.04
InChIKey	MGRVRXRGTBOSHW-ICLDPWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	12
Number_Heavy_Atoms	6
Number_Rings	0
Number_Bonds	11
Rotat_Bonds	3
Unbranched_Chain	2
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	-1.17
logP	-0.2194
PSA	93.36
MR	20.6155
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-179.59623
PM7_Total_Energy_ev	-1453.75971
PM7_Electronic_Energy_ev	-4646.20103
PM7_Dipole_Debye	3.64082
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.667
PM7_LUMO_Energy_ev	0.409
PM7_COSMO_Area_square_ang	125.99
PM7_COSMO_Volue_cubic_ang	113.47
PM7_Electron_Affinity_ev	-0.409
PM7_Ionization_Energy_ev	9.667
PM7_Energy_Gap_ev	10.076
PM7_Global_Hardness_ev	5.038
PM7_Global_Softness_ev	0.19849146486701072
PM7_Chemical_Potential_ev	-4.629
PM7_Electronigativity_ev	4.629
PM7_Back_Donation_Energy_ev	-1.2595
PM7_Electrophilicity_ev	2.126601925367209
OPENEYE_Name	aminomethylphosphonic acid
SMILES	C(N)P(=O)(O)O
Canonical_SMILES	NCP(=O)(O)O
InChI	1/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)/f/h3-4H
InChI_3D	1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)
AuxInfo	1/1/N:1,2,3,4,5,6/E:(3,4,5)/F:1,2,4,5,3,6/E:(3,4)/rA:12nCNOOOPHHHHHH/rB:s1;;;;s1d3s4s5;s1;s1;s2;s2;s4;s5;/rC:;1,0,0;-1,-1,0;-1,1,0;-2,0,0;-1,0,0;0,-.5,0;0,.5,0;1.25,.433,0;1.25,-.433,0;-1.433,1.25,0;-2.25,-.433,0;
Duplicates	ChEBI28812_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28812_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28812_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028750-0000028999/ChEBI28812_p0.sdf