CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17271 (6270)

Formula C₃H₂O₆P

MW 165.02

InChIKey CHDDAVCOAOFSLD-HOVPBEAZNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 15

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 14

Rotat_Bonds 6

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.87

logP -1.1822

PSA 121.71

MR 29.4939

ABS 0.56

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -165.28621

PM7_Total_Energy_ev -2339.97931

PM7_Electronic_Energy_ev -8444.74232

PM7_Dipole_Debye 4.4016

PM7_Point_Group C1

PM7_HOMO_Energy_ev 3.473

PM7_LUMO_Energy_ev 11.495

PM7_COSMO_Area_square_ang 162.37

PM7_COSMO_Volue_cubic_ang 156.6

PM7_Electron_Affinity_ev -11.495

PM7_Ionization_Energy_ev -3.473

PM7_Energy_Gap_ev 8.022

PM7_Global_Hardness_ev 4.011

PM7_Global_Softness_ev 0.2493143854400399

PM7_Chemical_Potential_ev 7.484

PM7_Electronigativity_ev -7.484

PM7_Back_Donation_Energy_ev -1.00275

PM7_Electrophilicity_ev 6.982081276489653

OPENEYE_Name 2-oxo-3-phosphonato-propanoate

SMILES C(=O)(C(=O)[O-])CP(=O)([O-])[O-]

Canonical_SMILES OC(=O)C(=O)CP(=O)(O)O

InChI 1/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3/fC3H2O6P/q-3

InChI_3D 1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)

AuxInfo 1/1/N:3,1,2,7,4,8,5,6,9,10/E:(5,6)(7,8,9)/F:m/E:m/rA:12nCCCO-O-O-OOOPHH/rB:s1;s1;s2;;;d1;d2;;s3s5s6d9;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.866,1.2321,0;-.134,2.2321,0;1,0,0;-1.5,-.866,0;-1.5,2.5981,0;-1,1.7321,0;-.933,.616,0;-.067,1.116,0;

Duplicates ChEBI17271

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17271.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17271.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17271.sdf

Formula	C₃H₂O₆P
MW	165.02
InChIKey	CHDDAVCOAOFSLD-HOVPBEAZNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	15
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	14
Rotat_Bonds	6
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.87
logP	-1.1822
PSA	121.71
MR	29.4939
ABS	0.56
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-165.28621
PM7_Total_Energy_ev	-2339.97931
PM7_Electronic_Energy_ev	-8444.74232
PM7_Dipole_Debye	4.4016
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	3.473
PM7_LUMO_Energy_ev	11.495
PM7_COSMO_Area_square_ang	162.37
PM7_COSMO_Volue_cubic_ang	156.6
PM7_Electron_Affinity_ev	-11.495
PM7_Ionization_Energy_ev	-3.473
PM7_Energy_Gap_ev	8.022
PM7_Global_Hardness_ev	4.011
PM7_Global_Softness_ev	0.2493143854400399
PM7_Chemical_Potential_ev	7.484
PM7_Electronigativity_ev	-7.484
PM7_Back_Donation_Energy_ev	-1.00275
PM7_Electrophilicity_ev	6.982081276489653
OPENEYE_Name	2-oxo-3-phosphonato-propanoate
SMILES	C(=O)(C(=O)[O-])CP(=O)([O-])[O-]
Canonical_SMILES	OC(=O)C(=O)CP(=O)(O)O
InChI	1/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3/fC3H2O6P/q-3
InChI_3D	1S/C3H5O6P/c4-2(3(5)6)1-10(7,8)9/h1H2,(H,5,6)(H2,7,8,9)
AuxInfo	1/1/N:3,1,2,7,4,8,5,6,9,10/E:(5,6)(7,8,9)/F:m/E:m/rA:12nCCCO-O-O-OOOPHH/rB:s1;s1;s2;;;d1;d2;;s3s5s6d9;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.866,1.2321,0;-.134,2.2321,0;1,0,0;-1.5,-.866,0;-1.5,2.5981,0;-1,1.7321,0;-.933,.616,0;-.067,1.116,0;
Duplicates	ChEBI17271
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17271.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17271.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017250-0000017499/ChEBI17271.sdf