CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI24090 (7444)

Formula CHO₅P

MW 123.99

InChIKey TVISEJUYYBUVNV-KPWYEZPPNA-L

Entry_Date 2023-11-01

Net_Charge -2

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 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 0

XLogP3 0

XLogP -2.49

logP -0.112

PSA 93.64

MR 19.5821

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -261.00139

PM7_Total_Energy_ev -1791.11671

PM7_Electronic_Energy_ev -5254.99064

PM7_Dipole_Debye 2.36967

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -0.005

PM7_LUMO_Energy_ev 9.154

PM7_COSMO_Area_square_ang 121.47

PM7_COSMO_Volue_cubic_ang 107.12

PM7_Electron_Affinity_ev -9.154

PM7_Ionization_Energy_ev 0.005

PM7_Energy_Gap_ev 9.159

PM7_Global_Hardness_ev 4.5795

PM7_Global_Softness_ev 0.21836445026749646

PM7_Chemical_Potential_ev 4.5745

PM7_Electronigativity_ev -4.5745

PM7_Back_Donation_Energy_ev -1.144875

PM7_Electrophilicity_ev 2.2847527295556285

OPENEYE_Name formyl 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-2/fCHO5P/q-2

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

AuxInfo 1/1/N:1,4,2,3,5,6,7/E:(3,4,5)/F:m/E:m/rA:8nCO-O-OOOPH/rB:;;d1;;s1;s2s3d5s6;s1;/rC:;.5,-2.5981,0;-.866,-2.2321,0;1,0,0;.866,-1.2321,0;-.5,-.866,0;0,-1.7321,0;-.25,.433,0;

Duplicates ChEBI24090

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24090.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24090.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24090.sdf

Formula	CHO₅P
MW	123.99
InChIKey	TVISEJUYYBUVNV-KPWYEZPPNA-L
Entry_Date	2023-11-01
Net_Charge	-2
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	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	0
XLogP3	0
XLogP	-2.49
logP	-0.112
PSA	93.64
MR	19.5821
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-261.00139
PM7_Total_Energy_ev	-1791.11671
PM7_Electronic_Energy_ev	-5254.99064
PM7_Dipole_Debye	2.36967
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-0.005
PM7_LUMO_Energy_ev	9.154
PM7_COSMO_Area_square_ang	121.47
PM7_COSMO_Volue_cubic_ang	107.12
PM7_Electron_Affinity_ev	-9.154
PM7_Ionization_Energy_ev	0.005
PM7_Energy_Gap_ev	9.159
PM7_Global_Hardness_ev	4.5795
PM7_Global_Softness_ev	0.21836445026749646
PM7_Chemical_Potential_ev	4.5745
PM7_Electronigativity_ev	-4.5745
PM7_Back_Donation_Energy_ev	-1.144875
PM7_Electrophilicity_ev	2.2847527295556285
OPENEYE_Name	formyl 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-2/fCHO5P/q-2
InChI_3D	1S/CH3O5P/c2-1-6-7(3,4)5/h1H,(H2,3,4,5)
AuxInfo	1/1/N:1,4,2,3,5,6,7/E:(3,4,5)/F:m/E:m/rA:8nCO-O-OOOPH/rB:;;d1;;s1;s2s3d5s6;s1;/rC:;.5,-2.5981,0;-.866,-2.2321,0;1,0,0;.866,-1.2321,0;-.5,-.866,0;0,-1.7321,0;-.25,.433,0;
Duplicates	ChEBI24090
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24090.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24090.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000024000-0000024249/ChEBI24090.sdf