CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15925 (5273)

Formula C₆H₁₁O₉P

MW 258.12

InChIKey OVPRPPOVAXRCED-MSCSSKODNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.36

logP -2.1387

PSA 171.4

MR 47.3235

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -450.2327

PM7_Total_Energy_ev -3721.98016

PM7_Electronic_Energy_ev -19686.02387

PM7_Dipole_Debye 3.1497

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.462

PM7_LUMO_Energy_ev -1.176

PM7_COSMO_Area_square_ang 247.48

PM7_COSMO_Volue_cubic_ang 262.09

PM7_Electron_Affinity_ev 1.176

PM7_Ionization_Energy_ev 10.462

PM7_Energy_Gap_ev 9.286

PM7_Global_Hardness_ev 4.643

PM7_Global_Softness_ev 0.21537798836958863

PM7_Chemical_Potential_ev -5.819

PM7_Electronigativity_ev 5.819

PM7_Back_Donation_Energy_ev -1.16075

PM7_Electrophilicity_ev 3.6464312944217103

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

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

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

InChI 1/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/f/h10,12-13H

InChI_3D 1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5+/m0/s1

AuxInfo 1/1/N:3,4,5,1,6,2,11,7,12,8,10,9,13,14,15,16/E:(10,11)(12,13,14)/F:3,4,5,1,6,2,11,7,12,10,8,13,14,9,15,16/E:(12,13)/rA:27cCCCCCCOOOOOOOOOPHHHHHHHHHHH/rB:s1;s1;;s3;s4s5;d1;d2;;s2;s5;s6;;;s4;d9s13s14s15;s3;s3;s4;s4;s5;s6;s10;s11;s12;s13;s14;/rC:;-.5,-.866,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-1.5,-.866,0;-3.5,6.0622,0;0,-1.7321,0;-1.866,1.2321,0;-.634,3.0981,0;-2.134,5.6962,0;-3.866,4.6962,0;-2.5,4.3301,0;-3,5.1962,0;-.933,.616,0;-.067,1.116,0;-2.433,3.2141,0;-1.567,3.7141,0;-.567,1.9821,0;-1.933,2.3481,0;-.25,-2.1651,0;-1.866,.7321,0;-.634,3.5981,0;-2.134,6.1962,0;-3.866,4.1962,0;

Duplicates ChEBI15925;ChEBI17860

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15925.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15925.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15925.sdf

Formula	C₆H₁₁O₉P
MW	258.12
InChIKey	OVPRPPOVAXRCED-MSCSSKODNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.36
logP	-2.1387
PSA	171.4
MR	47.3235
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-450.2327
PM7_Total_Energy_ev	-3721.98016
PM7_Electronic_Energy_ev	-19686.02387
PM7_Dipole_Debye	3.1497
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.462
PM7_LUMO_Energy_ev	-1.176
PM7_COSMO_Area_square_ang	247.48
PM7_COSMO_Volue_cubic_ang	262.09
PM7_Electron_Affinity_ev	1.176
PM7_Ionization_Energy_ev	10.462
PM7_Energy_Gap_ev	9.286
PM7_Global_Hardness_ev	4.643
PM7_Global_Softness_ev	0.21537798836958863
PM7_Chemical_Potential_ev	-5.819
PM7_Electronigativity_ev	5.819
PM7_Back_Donation_Energy_ev	-1.16075
PM7_Electrophilicity_ev	3.6464312944217103
OPENEYE_Name	(4~{S},5~{R})-4,5-dihydroxy-2-oxo-6-phosphonooxy-hexanoic acid
SMILES	C(=O)(C(=O)O)CC(C(COP(=O)(O)O)O)O
Canonical_SMILES	O[C@H]([C@@H](COP(=O)(O)O)O)CC(=O)C(=O)O
InChI	1/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/f/h10,12-13H
InChI_3D	1S/C6H11O9P/c7-3(1-4(8)6(10)11)5(9)2-15-16(12,13)14/h3,5,7,9H,1-2H2,(H,10,11)(H2,12,13,14)/t3-,5+/m0/s1
AuxInfo	1/1/N:3,4,5,1,6,2,11,7,12,8,10,9,13,14,15,16/E:(10,11)(12,13,14)/F:3,4,5,1,6,2,11,7,12,10,8,13,14,9,15,16/E:(12,13)/rA:27cCCCCCCOOOOOOOOOPHHHHHHHHHHH/rB:s1;s1;;s3;s4s5;d1;d2;;s2;s5;s6;;;s4;d9s13s14s15;s3;s3;s4;s4;s5;s6;s10;s11;s12;s13;s14;/rC:;-.5,-.866,0;-.5,.866,0;-2,3.4641,0;-1,1.7321,0;-1.5,2.5981,0;1,0,0;-1.5,-.866,0;-3.5,6.0622,0;0,-1.7321,0;-1.866,1.2321,0;-.634,3.0981,0;-2.134,5.6962,0;-3.866,4.6962,0;-2.5,4.3301,0;-3,5.1962,0;-.933,.616,0;-.067,1.116,0;-2.433,3.2141,0;-1.567,3.7141,0;-.567,1.9821,0;-1.933,2.3481,0;-.25,-2.1651,0;-1.866,.7321,0;-.634,3.5981,0;-2.134,6.1962,0;-3.866,4.1962,0;
Duplicates	ChEBI15925;ChEBI17860
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15925.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15925.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15925.sdf