CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI20750_t0 (7271)

Formula C₆H₈O₁₀P

MW 271.1

InChIKey ZKUSPPOKDDRMIU-TVZPREIZNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 10

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 9

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -4.36

logP -3.1679

PSA 191.63

MR 48.4853

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -414.93849

PM7_Total_Energy_ev -3973.80992

PM7_Electronic_Energy_ev -21251.82892

PM7_Dipole_Debye 8.27978

PM7_Point_Group C1

PM7_HOMO_Energy_ev 1.777

PM7_LUMO_Energy_ev 8.562

PM7_COSMO_Area_square_ang 238.27

PM7_COSMO_Volue_cubic_ang 260.02

PM7_Electron_Affinity_ev -8.562

PM7_Ionization_Energy_ev -1.777

PM7_Energy_Gap_ev 6.785

PM7_Global_Hardness_ev 3.3925

PM7_Global_Softness_ev 0.2947678703021371

PM7_Chemical_Potential_ev 5.1695

PM7_Electronigativity_ev -5.1695

PM7_Back_Donation_Energy_ev -0.848125

PM7_Electrophilicity_ev 3.9386485261606485

OPENEYE_Name (3~{S},4~{R},5~{R})-3,4,5-trihydroxy-2-oxo-6-phosphonatooxy-hexanoate

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

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

InChI 1/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-3/fC6H8O10P/q-3

InChI_3D 1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+/m1/s1

AuxInfo 1/1/N:3,5,6,4,1,2,14,15,13,10,7,11,8,9,12,16,17/E:(11,12)(13,14,15)/F:m/E:m/rA:25cCCCCCCO-O-O-OOOOOOOPHHHHHHHH/rB:s1;;s1;s3;s4s5;s2;;;d1;d2;;s4;s5;s6;s3;s8s9d12s16;s3;s3;s4;s5;s6;s13;s14;s15;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;0,-1.7321,0;-3.5,6.0622,0;-2.134,5.6962,0;1,0,0;-1.5,-.866,0;-3.866,4.6962,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-2.5,4.3301,0;-3,5.1962,0;-2.433,3.2141,0;-1.567,3.7141,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;

Duplicates ChEBI20750_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20750_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20750_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20750_t0.sdf

Formula	C₆H₈O₁₀P
MW	271.1
InChIKey	ZKUSPPOKDDRMIU-TVZPREIZNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	10
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	9
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-4.36
logP	-3.1679
PSA	191.63
MR	48.4853
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-414.93849
PM7_Total_Energy_ev	-3973.80992
PM7_Electronic_Energy_ev	-21251.82892
PM7_Dipole_Debye	8.27978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	1.777
PM7_LUMO_Energy_ev	8.562
PM7_COSMO_Area_square_ang	238.27
PM7_COSMO_Volue_cubic_ang	260.02
PM7_Electron_Affinity_ev	-8.562
PM7_Ionization_Energy_ev	-1.777
PM7_Energy_Gap_ev	6.785
PM7_Global_Hardness_ev	3.3925
PM7_Global_Softness_ev	0.2947678703021371
PM7_Chemical_Potential_ev	5.1695
PM7_Electronigativity_ev	-5.1695
PM7_Back_Donation_Energy_ev	-0.848125
PM7_Electrophilicity_ev	3.9386485261606485
OPENEYE_Name	(3~{S},4~{R},5~{R})-3,4,5-trihydroxy-2-oxo-6-phosphonatooxy-hexanoate
SMILES	C(=O)(C(=O)[O-])C(C(C(COP(=O)([O-])[O-])O)O)O
Canonical_SMILES	O[C@@H]([C@H]([C@@H](C(=O)C(=O)O)O)O)COP(=O)(O)O
InChI	1/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/p-3/fC6H8O10P/q-3
InChI_3D	1S/C6H11O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-4,7-9H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+/m1/s1
AuxInfo	1/1/N:3,5,6,4,1,2,14,15,13,10,7,11,8,9,12,16,17/E:(11,12)(13,14,15)/F:m/E:m/rA:25cCCCCCCO-O-O-OOOOOOOPHHHHHHHH/rB:s1;;s1;s3;s4s5;s2;;;d1;d2;;s4;s5;s6;s3;s8s9d12s16;s3;s3;s4;s5;s6;s13;s14;s15;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;0,-1.7321,0;-3.5,6.0622,0;-2.134,5.6962,0;1,0,0;-1.5,-.866,0;-3.866,4.6962,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-2.5,4.3301,0;-3,5.1962,0;-2.433,3.2141,0;-1.567,3.7141,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;
Duplicates	ChEBI20750_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20750_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20750_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000020750-0000020999/ChEBI20750_t0.sdf