CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04326_t1 (4639)

Formula C₃H₅O₆P

MW 168.04

InChIKey LXJXRIRHZLFYRP-JPPHNDJVNA-L

Entry_Date 2023-09-01

Net_Charge -2

Number_Atoms 17

Number_Heavy_Atoms 10

Number_Rings 0

Number_Bonds 16

Rotat_Bonds 7

Unbranched_Chain 2

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -3.37

logP -1.3445

PSA 113.87

MR 29.9689

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -292.15716

PM7_Total_Energy_ev -2385.42139

PM7_Electronic_Energy_ev -9528.83529

PM7_Dipole_Debye 9.31326

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.034

PM7_LUMO_Energy_ev 7.328

PM7_COSMO_Area_square_ang 159.33

PM7_COSMO_Volue_cubic_ang 158.1

PM7_Electron_Affinity_ev -7.328

PM7_Ionization_Energy_ev -0.034

PM7_Energy_Gap_ev 7.294

PM7_Global_Hardness_ev 3.647

PM7_Global_Softness_ev 0.2741979709350151

PM7_Chemical_Potential_ev 3.681

PM7_Electronigativity_ev -3.681

PM7_Back_Donation_Energy_ev -0.91175

PM7_Electrophilicity_ev 1.8576584864272003

OPENEYE_Name [(2~{S})-2-hydroxy-3-oxo-propyl] phosphate

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

Canonical_SMILES O=C[C@H](COP(=O)(O)O)O

InChI 1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/fC3H5O6P/q-2

InChI_3D 1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m1/s1

AuxInfo 1/1/N:2,3,1,6,4,5,7,8,9,10/E:(6,7,8)/F:m/E:m/rA:15cCCCOOOO-O-OPHHHHH/rB:s1;s1;s1;;d2;;;s3;d5s7s8s9;s1;s2;s3;s3;s4;/rC:;1,0,0;-1,0,0;0,-1,0;-4,0,0;1.5,-.866,0;-3,1,0;-3,-1,0;-2,0,0;-3,0,0;0,.5,0;1.25,.433,0;-1,-.5,0;-1,.5,0;.433,-1.25,0;

Duplicates DB04326_t1

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04326_t1.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04326_t1.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04326_t1.sdf

Formula	C₃H₅O₆P
MW	168.04
InChIKey	LXJXRIRHZLFYRP-JPPHNDJVNA-L
Entry_Date	2023-09-01
Net_Charge	-2
Number_Atoms	17
Number_Heavy_Atoms	10
Number_Rings	0
Number_Bonds	16
Rotat_Bonds	7
Unbranched_Chain	2
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-3.37
logP	-1.3445
PSA	113.87
MR	29.9689
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-292.15716
PM7_Total_Energy_ev	-2385.42139
PM7_Electronic_Energy_ev	-9528.83529
PM7_Dipole_Debye	9.31326
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.034
PM7_LUMO_Energy_ev	7.328
PM7_COSMO_Area_square_ang	159.33
PM7_COSMO_Volue_cubic_ang	158.1
PM7_Electron_Affinity_ev	-7.328
PM7_Ionization_Energy_ev	-0.034
PM7_Energy_Gap_ev	7.294
PM7_Global_Hardness_ev	3.647
PM7_Global_Softness_ev	0.2741979709350151
PM7_Chemical_Potential_ev	3.681
PM7_Electronigativity_ev	-3.681
PM7_Back_Donation_Energy_ev	-0.91175
PM7_Electrophilicity_ev	1.8576584864272003
OPENEYE_Name	[(2~{S})-2-hydroxy-3-oxo-propyl] phosphate
SMILES	C(C=O)(COP(=O)([O-])[O-])O
Canonical_SMILES	O=C[C@H](COP(=O)(O)O)O
InChI	1/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/p-2/fC3H5O6P/q-2
InChI_3D	1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m1/s1
AuxInfo	1/1/N:2,3,1,6,4,5,7,8,9,10/E:(6,7,8)/F:m/E:m/rA:15cCCCOOOO-O-OPHHHHH/rB:s1;s1;s1;;d2;;;s3;d5s7s8s9;s1;s2;s3;s3;s4;/rC:;1,0,0;-1,0,0;0,-1,0;-4,0,0;1.5,-.866,0;-3,1,0;-3,-1,0;-2,0,0;-3,0,0;0,.5,0;1.25,.433,0;-1,-.5,0;-1,.5,0;.433,-1.25,0;
Duplicates	DB04326_t1
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04326_t1.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04326_t1.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04326_t1.sdf