CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI2229_t0 (502)

Formula C₆H₁₁O₁₀P

MW 274.12

InChIKey ZKUSPPOKDDRMIU-IEIXWHJRNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -3.4

logP -3.1679

PSA 191.63

MR 48.4853

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -485.46922

PM7_Total_Energy_ev -4016.89247

PM7_Electronic_Energy_ev -22081.84518

PM7_Dipole_Debye 4.10004

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.558

PM7_LUMO_Energy_ev -1.02

PM7_COSMO_Area_square_ang 253.54

PM7_COSMO_Volue_cubic_ang 270.78

PM7_Electron_Affinity_ev 1.02

PM7_Ionization_Energy_ev 10.558

PM7_Energy_Gap_ev 9.538

PM7_Global_Hardness_ev 4.769

PM7_Global_Softness_ev 0.20968756552736423

PM7_Chemical_Potential_ev -5.789

PM7_Electronigativity_ev 5.789

PM7_Back_Donation_Energy_ev -1.19225

PM7_Electrophilicity_ev 3.513579471587335

OPENEYE_Name (3~{S},4~{R},5~{R})-3,4,5-trihydroxy-2-oxo-6-phosphonooxy-hexanoic acid

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)/f/h11,13-14H

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:3,5,6,4,1,2,12,13,11,7,8,10,9,14,15,16,17/E:(11,12)(13,14,15)/F:3,5,6,4,1,2,12,13,11,7,10,8,14,15,9,16,17/E:(13,14)/rA:28cCCCCCCOOOOOOOOOOPHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;d2;;s2;s4;s5;s6;;;s3;d9s14s15s16;s3;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-3.5,6.0622,0;0,-1.7321,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-2.134,5.6962,0;-3.866,4.6962,0;-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;-.25,-2.1651,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;-2.134,6.1962,0;-3.866,4.1962,0;

Duplicates ChEBI2229_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2229_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2229_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2229_t0.sdf

Formula	C₆H₁₁O₁₀P
MW	274.12
InChIKey	ZKUSPPOKDDRMIU-IEIXWHJRNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-3.4
logP	-3.1679
PSA	191.63
MR	48.4853
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-485.46922
PM7_Total_Energy_ev	-4016.89247
PM7_Electronic_Energy_ev	-22081.84518
PM7_Dipole_Debye	4.10004
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.558
PM7_LUMO_Energy_ev	-1.02
PM7_COSMO_Area_square_ang	253.54
PM7_COSMO_Volue_cubic_ang	270.78
PM7_Electron_Affinity_ev	1.02
PM7_Ionization_Energy_ev	10.558
PM7_Energy_Gap_ev	9.538
PM7_Global_Hardness_ev	4.769
PM7_Global_Softness_ev	0.20968756552736423
PM7_Chemical_Potential_ev	-5.789
PM7_Electronigativity_ev	5.789
PM7_Back_Donation_Energy_ev	-1.19225
PM7_Electrophilicity_ev	3.513579471587335
OPENEYE_Name	(3~{S},4~{R},5~{R})-3,4,5-trihydroxy-2-oxo-6-phosphonooxy-hexanoic acid
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)/f/h11,13-14H
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:3,5,6,4,1,2,12,13,11,7,8,10,9,14,15,16,17/E:(11,12)(13,14,15)/F:3,5,6,4,1,2,12,13,11,7,10,8,14,15,9,16,17/E:(13,14)/rA:28cCCCCCCOOOOOOOOOOPHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;d2;;s2;s4;s5;s6;;;s3;d9s14s15s16;s3;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-1.5,-.866,0;-3.5,6.0622,0;0,-1.7321,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-2.134,5.6962,0;-3.866,4.6962,0;-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;-.25,-2.1651,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;-2.134,6.1962,0;-3.866,4.1962,0;
Duplicates	ChEBI2229_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2229_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2229_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000002000-0000002249/ChEBI2229_t0.sdf