CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18110_t0 (6829)

Formula C₃H₂O₇P

MW 181.02

InChIKey LFLUCDOSQPJJBE-QDIPPDQNNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 16

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 15

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 0

ONatoms 7

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -3.12

logP -1.2506

PSA 130.94

MR 30.5789

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -237.33212

PM7_Total_Energy_ev -2636.6107

PM7_Electronic_Energy_ev -9978.76071

PM7_Dipole_Debye 3.70449

PM7_Point_Group Cs

PM7_HOMO_Energy_ev 2.922

PM7_LUMO_Energy_ev 10.602

PM7_COSMO_Area_square_ang 174.31

PM7_COSMO_Volue_cubic_ang 165.35

PM7_Electron_Affinity_ev -10.602

PM7_Ionization_Energy_ev -2.922

PM7_Energy_Gap_ev 7.68

PM7_Global_Hardness_ev 3.84

PM7_Global_Softness_ev 0.2604166666666667

PM7_Chemical_Potential_ev 6.762

PM7_Electronigativity_ev -6.762

PM7_Back_Donation_Energy_ev -0.96

PM7_Electrophilicity_ev 5.9537296875

OPENEYE_Name 2-oxo-3-phosphonatooxy-propanoate

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

Canonical_SMILES OC(=O)C(=O)COP(=O)(O)O

InChI 1/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3/fC3H2O7P/q-3

InChI_3D 1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)

AuxInfo 1/1/N:3,1,2,7,4,8,5,6,9,10,11/E:(5,6)(7,8,9)/F:m/E:m/rA:13nCCCO-O-O-OOOOPHH/rB:s1;s1;s2;;;d1;d2;;s3;s5s6d9s10;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-.634,3.0981,0;1,0,0;-1.5,-.866,0;-2.366,2.0981,0;-1,1.7321,0;-1.5,2.5981,0;-.933,.616,0;-.067,1.116,0;

Duplicates ChEBI18110_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18110_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18110_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18110_t0.sdf

Formula	C₃H₂O₇P
MW	181.02
InChIKey	LFLUCDOSQPJJBE-QDIPPDQNNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	16
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	15
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	0
ONatoms	7
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-3.12
logP	-1.2506
PSA	130.94
MR	30.5789
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-237.33212
PM7_Total_Energy_ev	-2636.6107
PM7_Electronic_Energy_ev	-9978.76071
PM7_Dipole_Debye	3.70449
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	2.922
PM7_LUMO_Energy_ev	10.602
PM7_COSMO_Area_square_ang	174.31
PM7_COSMO_Volue_cubic_ang	165.35
PM7_Electron_Affinity_ev	-10.602
PM7_Ionization_Energy_ev	-2.922
PM7_Energy_Gap_ev	7.68
PM7_Global_Hardness_ev	3.84
PM7_Global_Softness_ev	0.2604166666666667
PM7_Chemical_Potential_ev	6.762
PM7_Electronigativity_ev	-6.762
PM7_Back_Donation_Energy_ev	-0.96
PM7_Electrophilicity_ev	5.9537296875
OPENEYE_Name	2-oxo-3-phosphonatooxy-propanoate
SMILES	C(=O)(C(=O)[O-])COP(=O)([O-])[O-]
Canonical_SMILES	OC(=O)C(=O)COP(=O)(O)O
InChI	1/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)/p-3/fC3H2O7P/q-3
InChI_3D	1S/C3H5O7P/c4-2(3(5)6)1-10-11(7,8)9/h1H2,(H,5,6)(H2,7,8,9)
AuxInfo	1/1/N:3,1,2,7,4,8,5,6,9,10,11/E:(5,6)(7,8,9)/F:m/E:m/rA:13nCCCO-O-O-OOOOPHH/rB:s1;s1;s2;;;d1;d2;;s3;s5s6d9s10;s3;s3;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2,3.4641,0;-.634,3.0981,0;1,0,0;-1.5,-.866,0;-2.366,2.0981,0;-1,1.7321,0;-1.5,2.5981,0;-.933,.616,0;-.067,1.116,0;
Duplicates	ChEBI18110_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18110_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18110_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18110_t0.sdf