CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI14280_s0 (4872)

Formula CH₂O₅P

MW 125

InChIKey TVISEJUYYBUVNV-INAXPUQONA-M

Entry_Date 2023-11-01

Net_Charge -1

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 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -1.49

logP -0.112

PSA 93.64

MR 19.5821

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.79847

PM7_Total_Energy_ev -1807.1657

PM7_Electronic_Energy_ev -5456.81325

PM7_Dipole_Debye 1.05232

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.338

PM7_LUMO_Energy_ev 4.124

PM7_COSMO_Area_square_ang 124.1

PM7_COSMO_Volue_cubic_ang 109.63

PM7_Electron_Affinity_ev -4.124

PM7_Ionization_Energy_ev 5.338

PM7_Energy_Gap_ev 9.462

PM7_Global_Hardness_ev 4.731

PM7_Global_Softness_ev 0.2113718030014796

PM7_Chemical_Potential_ev -0.607

PM7_Electronigativity_ev 0.607

PM7_Back_Donation_Energy_ev -1.18275

PM7_Electrophilicity_ev 0.03893986472204608

OPENEYE_Name formyl hydrogen phosphate

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)/p-1/fCH2O5P/h3H/q-1

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

AuxInfo 1/1/N:1,3,2,4,5,6,7/E:(3,4,5)/F:1,3,5,2,4,6,7/E:(4,5)/rA:9cCO-OOOOPHH/rB:;d1;;;s1;s2d4s5s6;s1;s5;/rC:;.866,-1.2321,0;1,0,0;-.866,-2.2321,0;.5,-2.5981,0;-.5,-.866,0;0,-1.7321,0;-.25,.433,0;1,-2.5981,0;

Duplicates ChEBI14280_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/ChEBI14280_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/ChEBI14280_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/ChEBI14280_s0.sdf

Formula	CH₂O₅P
MW	125
InChIKey	TVISEJUYYBUVNV-INAXPUQONA-M
Entry_Date	2023-11-01
Net_Charge	-1
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	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-1.49
logP	-0.112
PSA	93.64
MR	19.5821
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.79847
PM7_Total_Energy_ev	-1807.1657
PM7_Electronic_Energy_ev	-5456.81325
PM7_Dipole_Debye	1.05232
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.338
PM7_LUMO_Energy_ev	4.124
PM7_COSMO_Area_square_ang	124.1
PM7_COSMO_Volue_cubic_ang	109.63
PM7_Electron_Affinity_ev	-4.124
PM7_Ionization_Energy_ev	5.338
PM7_Energy_Gap_ev	9.462
PM7_Global_Hardness_ev	4.731
PM7_Global_Softness_ev	0.2113718030014796
PM7_Chemical_Potential_ev	-0.607
PM7_Electronigativity_ev	0.607
PM7_Back_Donation_Energy_ev	-1.18275
PM7_Electrophilicity_ev	0.03893986472204608
OPENEYE_Name	formyl hydrogen phosphate
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)/p-1/fCH2O5P/h3H/q-1
InChI_3D	1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)
AuxInfo	1/1/N:1,3,2,4,5,6,7/E:(3,4,5)/F:1,3,5,2,4,6,7/E:(4,5)/rA:9cCO-OOOOPHH/rB:;d1;;;s1;s2d4s5s6;s1;s5;/rC:;.866,-1.2321,0;1,0,0;-.866,-2.2321,0;.5,-2.5981,0;-.5,-.866,0;0,-1.7321,0;-.25,.433,0;1,-2.5981,0;
Duplicates	ChEBI14280_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/ChEBI14280_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/ChEBI14280_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000014250-0000014499/ChEBI14280_s0.sdf