CompChem-Database: compound details

CompChem-Database: details for selected entry

DB00529 (560)

Formula CH₃O₅P

MW 126.01

InChIKey ZJAOAACCNHFJAH-SRTMWZJWNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 5

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.8

logP -0.1579

PSA 104.64

MR 20.0689

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.18981

PM7_Total_Energy_ev -1817.90182

PM7_Electronic_Energy_ev -5629.70197

PM7_Dipole_Debye 1.57983

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.426

PM7_LUMO_Energy_ev -0.891

PM7_COSMO_Area_square_ang 128.72

PM7_COSMO_Volue_cubic_ang 115.44

PM7_Electron_Affinity_ev 0.891

PM7_Ionization_Energy_ev 10.426

PM7_Energy_Gap_ev 9.535

PM7_Global_Hardness_ev 4.7675

PM7_Global_Softness_ev 0.2097535395909806

PM7_Chemical_Potential_ev -5.6585

PM7_Electronigativity_ev 5.6585

PM7_Back_Donation_Energy_ev -1.191875

PM7_Electrophilicity_ev 3.358009674882014

OPENEYE_Name phosphonoformic acid

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

Canonical_SMILES OC(=O)P(=O)(O)O

InChI 1/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/f/h2,4-5H

InChI_3D 1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)

AuxInfo 1/1/N:1,2,4,3,5,6,7/E:(2,3)(4,5,6)/F:1,4,2,5,6,3,7/E:(4,5)/rA:10nCOOOOOPHHH/rB:d1;;s1;;;s1d3s5s6;s4;s5;s6;/rC:;1,0,0;-1.366,.366,0;-.5,-.866,0;.366,1.366,0;-1,1.7321,0;-.5,.866,0;-.25,-1.299,0;.366,1.866,0;-1.5,1.7321,0;

Duplicates DB00529

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00529.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00529.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00529.sdf

Formula	CH₃O₅P
MW	126.01
InChIKey	ZJAOAACCNHFJAH-SRTMWZJWNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	5
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.8
logP	-0.1579
PSA	104.64
MR	20.0689
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.18981
PM7_Total_Energy_ev	-1817.90182
PM7_Electronic_Energy_ev	-5629.70197
PM7_Dipole_Debye	1.57983
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.426
PM7_LUMO_Energy_ev	-0.891
PM7_COSMO_Area_square_ang	128.72
PM7_COSMO_Volue_cubic_ang	115.44
PM7_Electron_Affinity_ev	0.891
PM7_Ionization_Energy_ev	10.426
PM7_Energy_Gap_ev	9.535
PM7_Global_Hardness_ev	4.7675
PM7_Global_Softness_ev	0.2097535395909806
PM7_Chemical_Potential_ev	-5.6585
PM7_Electronigativity_ev	5.6585
PM7_Back_Donation_Energy_ev	-1.191875
PM7_Electrophilicity_ev	3.358009674882014
OPENEYE_Name	phosphonoformic acid
SMILES	C(=O)(O)P(=O)(O)O
Canonical_SMILES	OC(=O)P(=O)(O)O
InChI	1/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)/f/h2,4-5H
InChI_3D	1S/CH3O5P/c2-1(3)7(4,5)6/h(H,2,3)(H2,4,5,6)
AuxInfo	1/1/N:1,2,4,3,5,6,7/E:(2,3)(4,5,6)/F:1,4,2,5,6,3,7/E:(4,5)/rA:10nCOOOOOPHHH/rB:d1;;s1;;;s1d3s5s6;s4;s5;s6;/rC:;1,0,0;-1.366,.366,0;-.5,-.866,0;.366,1.366,0;-1,1.7321,0;-.5,.866,0;-.25,-1.299,0;.366,1.866,0;-1.5,1.7321,0;
Duplicates	DB00529
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00529.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00529.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000000500-0000000749/DB00529.sdf