CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16729 (5852)

Formula CH₃O₅P

MW 126.01

InChIKey TVISEJUYYBUVNV-ICLDPWEWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 10

Number_Heavy_Atoms 7

Number_Rings 0

Number_Bonds 9

Rotat_Bonds 4

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 5

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -0.82

logP -0.112

PSA 93.64

MR 19.5821

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -273.87436

PM7_Total_Energy_ev -1818.32531

PM7_Electronic_Energy_ev -5655.62933

PM7_Dipole_Debye 3.59779

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.581

PM7_LUMO_Energy_ev -1.179

PM7_COSMO_Area_square_ang 128.22

PM7_COSMO_Volue_cubic_ang 113.84

PM7_Electron_Affinity_ev 1.179

PM7_Ionization_Energy_ev 10.581

PM7_Energy_Gap_ev 9.402

PM7_Global_Hardness_ev 4.701

PM7_Global_Softness_ev 0.21272069772388855

PM7_Chemical_Potential_ev -5.88

PM7_Electronigativity_ev 5.88

PM7_Back_Donation_Energy_ev -1.17525

PM7_Electrophilicity_ev 3.677345245692406

OPENEYE_Name phosphono formate

SMILES C(=O)OP(=O)(O)O

Canonical_SMILES O=COP(=O)(O)O

InChI 1/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/f/h3-4H

InChI_3D 1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)

AuxInfo 1/1/N:1,2,3,4,5,6,7/E:(3,4,5)/F:1,2,4,5,3,6,7/E:(3,4)/rA:10nCOOOOOPHHH/rB:d1;;;;s1;d3s4s5s6;s1;s4;s5;/rC:;1,0,0;.5,-2.5981,0;-.866,-2.2321,0;.866,-1.2321,0;-.5,-.866,0;0,-1.7321,0;-.25,.433,0;-.866,-2.7321,0;1.299,-1.4821,0;

Duplicates ChEBI16729

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16729.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16729.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16729.sdf

Formula	CH₃O₅P
MW	126.01
InChIKey	TVISEJUYYBUVNV-ICLDPWEWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	10
Number_Heavy_Atoms	7
Number_Rings	0
Number_Bonds	9
Rotat_Bonds	4
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	5
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-0.82
logP	-0.112
PSA	93.64
MR	19.5821
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-273.87436
PM7_Total_Energy_ev	-1818.32531
PM7_Electronic_Energy_ev	-5655.62933
PM7_Dipole_Debye	3.59779
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.581
PM7_LUMO_Energy_ev	-1.179
PM7_COSMO_Area_square_ang	128.22
PM7_COSMO_Volue_cubic_ang	113.84
PM7_Electron_Affinity_ev	1.179
PM7_Ionization_Energy_ev	10.581
PM7_Energy_Gap_ev	9.402
PM7_Global_Hardness_ev	4.701
PM7_Global_Softness_ev	0.21272069772388855
PM7_Chemical_Potential_ev	-5.88
PM7_Electronigativity_ev	5.88
PM7_Back_Donation_Energy_ev	-1.17525
PM7_Electrophilicity_ev	3.677345245692406
OPENEYE_Name	phosphono formate
SMILES	C(=O)OP(=O)(O)O
Canonical_SMILES	O=COP(=O)(O)O
InChI	1/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)/f/h3-4H
InChI_3D	1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)
AuxInfo	1/1/N:1,2,3,4,5,6,7/E:(3,4,5)/F:1,2,4,5,3,6,7/E:(3,4)/rA:10nCOOOOOPHHH/rB:d1;;;;s1;d3s4s5s6;s1;s4;s5;/rC:;1,0,0;.5,-2.5981,0;-.866,-2.2321,0;.866,-1.2321,0;-.5,-.866,0;0,-1.7321,0;-.25,.433,0;-.866,-2.7321,0;1.299,-1.4821,0;
Duplicates	ChEBI16729
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16729.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16729.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16729.sdf