CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16241 (5488)

Formula C₅H₁₁O₈P

MW 230.11

InChIKey PPQRONHOSHZGFQ-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.64

logP -2.6227

PSA 154.33

MR 41.9065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -402.09006

PM7_Total_Energy_ev -3303.32665

PM7_Electronic_Energy_ev -16480.4006

PM7_Dipole_Debye 4.33453

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.109

PM7_LUMO_Energy_ev -0.709

PM7_COSMO_Area_square_ang 226.5

PM7_COSMO_Volue_cubic_ang 233.39

PM7_Electron_Affinity_ev 0.709

PM7_Ionization_Energy_ev 10.109

PM7_Energy_Gap_ev 9.4

PM7_Global_Hardness_ev 4.7

PM7_Global_Softness_ev 0.2127659574468085

PM7_Chemical_Potential_ev -5.409

PM7_Electronigativity_ev 5.409

PM7_Back_Donation_Energy_ev -1.175

PM7_Electrophilicity_ev 3.1124767021276596

OPENEYE_Name [(2~{R},3~{R},4~{S})-2,3,4-trihydroxy-5-oxo-pentyl] dihydrogen phosphate

SMILES C(=O)C(C(C(COP(=O)(O)O)O)O)O

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

InChI 1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/f/h10-11H

InChI_3D 1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,10,7,11,12,13,14/E:(10,11,12)/F:1,2,3,4,5,6,8,9,10,11,12,7,13,14/E:(10,11)/rA:25cCCCCCOOOOOOOOPHHHHHHHHHHH/rB:;s1;s2;s3s4;d1;;s3;s4;s5;;;s2;d7s11s12s13;s1;s2;s2;s3;s4;s5;s8;s9;s10;s11;s12;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-3.5,-6.0622,0;.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;-.25,.433,0;-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;-2.134,-6.1962,0;-3.866,-4.1962,0;

Duplicates ChEBI16241;ChEBI17797;ChEBI37492

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16241.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16241.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16241.sdf

Formula	C₅H₁₁O₈P
MW	230.11
InChIKey	PPQRONHOSHZGFQ-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.64
logP	-2.6227
PSA	154.33
MR	41.9065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-402.09006
PM7_Total_Energy_ev	-3303.32665
PM7_Electronic_Energy_ev	-16480.4006
PM7_Dipole_Debye	4.33453
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.109
PM7_LUMO_Energy_ev	-0.709
PM7_COSMO_Area_square_ang	226.5
PM7_COSMO_Volue_cubic_ang	233.39
PM7_Electron_Affinity_ev	0.709
PM7_Ionization_Energy_ev	10.109
PM7_Energy_Gap_ev	9.4
PM7_Global_Hardness_ev	4.7
PM7_Global_Softness_ev	0.2127659574468085
PM7_Chemical_Potential_ev	-5.409
PM7_Electronigativity_ev	5.409
PM7_Back_Donation_Energy_ev	-1.175
PM7_Electrophilicity_ev	3.1124767021276596
OPENEYE_Name	[(2~{R},3~{R},4~{S})-2,3,4-trihydroxy-5-oxo-pentyl] dihydrogen phosphate
SMILES	C(=O)C(C(C(COP(=O)(O)O)O)O)O
Canonical_SMILES	O=C[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChI	1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/f/h10-11H
InChI_3D	1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h1,3-5,7-9H,2H2,(H2,10,11,12)/t3-,4-,5+/m1/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,10,7,11,12,13,14/E:(10,11,12)/F:1,2,3,4,5,6,8,9,10,11,12,7,13,14/E:(10,11)/rA:25cCCCCCOOOOOOOOPHHHHHHHHHHH/rB:;s1;s2;s3s4;d1;;s3;s4;s5;;;s2;d7s11s12s13;s1;s2;s2;s3;s4;s5;s8;s9;s10;s11;s12;/rC:;-2,-3.4641,0;-.5,-.866,0;-1.5,-2.5981,0;-1,-1.7321,0;1,0,0;-3.5,-6.0622,0;.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;-.25,.433,0;-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;-2.134,-6.1962,0;-3.866,-4.1962,0;
Duplicates	ChEBI16241;ChEBI17797;ChEBI37492
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16241.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16241.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16241.sdf