CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16043 (5360)

Formula C₆H₁₃O₈P

MW 244.14

InChIKey MBPFNOMGYSRGQZ-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 12

Unbranched_Chain 3

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 -2.9

logP -2.2326

PSA 154.33

MR 46.7135

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -420.59933

PM7_Total_Energy_ev -3453.66884

PM7_Electronic_Energy_ev -18866.0969

PM7_Dipole_Debye 1.77705

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.13

PM7_LUMO_Energy_ev -0.231

PM7_COSMO_Area_square_ang 233.25

PM7_COSMO_Volue_cubic_ang 250.4

PM7_Electron_Affinity_ev 0.231

PM7_Ionization_Energy_ev 10.13

PM7_Energy_Gap_ev 9.899

PM7_Global_Hardness_ev 4.9495

PM7_Global_Softness_ev 0.2020406101626427

PM7_Chemical_Potential_ev -5.1805

PM7_Electronigativity_ev 5.1805

PM7_Back_Donation_Energy_ev -1.237375

PM7_Electrophilicity_ev 2.7111405444994445

OPENEYE_Name [(2~{R},3~{S},4~{R})-2,3,4-trihydroxy-6-oxo-hexyl] dihydrogen phosphate

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

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

InChI 1/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/f/h11-12H

InChI_3D 1S/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1

AuxInfo 1/1/N:2,1,3,4,5,6,7,9,10,11,8,12,13,14,15/E:(11,12,13)/F:2,1,3,4,5,6,7,9,10,11,12,13,8,14,15/E:(11,12)/rA:28cCCCCCCOOOOOOOOPHHHHHHHHHHHHH/rB:s1;;s2;s3;s4s5;d1;;s4;s5;s6;;;s3;d8s12s13s14;s1;s2;s2;s3;s3;s4;s5;s6;s9;s10;s11;s12;s13;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-4,-6.9282,0;-.134,-2.2321,0;-1.134,-3.9641,0;-2.366,-2.0981,0;-2.634,-6.5622,0;-4.366,-5.5622,0;-3,-5.1962,0;-3.5,-6.0622,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.067,-2.8481,0;.299,-1.9821,0;-1.134,-4.4641,0;-2.366,-1.5981,0;-2.634,-7.0622,0;-4.366,-5.0622,0;

Duplicates ChEBI16043

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16043.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16043.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16043.sdf

Formula	C₆H₁₃O₈P
MW	244.14
InChIKey	MBPFNOMGYSRGQZ-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	12
Unbranched_Chain	3
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	-2.9
logP	-2.2326
PSA	154.33
MR	46.7135
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-420.59933
PM7_Total_Energy_ev	-3453.66884
PM7_Electronic_Energy_ev	-18866.0969
PM7_Dipole_Debye	1.77705
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.13
PM7_LUMO_Energy_ev	-0.231
PM7_COSMO_Area_square_ang	233.25
PM7_COSMO_Volue_cubic_ang	250.4
PM7_Electron_Affinity_ev	0.231
PM7_Ionization_Energy_ev	10.13
PM7_Energy_Gap_ev	9.899
PM7_Global_Hardness_ev	4.9495
PM7_Global_Softness_ev	0.2020406101626427
PM7_Chemical_Potential_ev	-5.1805
PM7_Electronigativity_ev	5.1805
PM7_Back_Donation_Energy_ev	-1.237375
PM7_Electrophilicity_ev	2.7111405444994445
OPENEYE_Name	[(2~{R},3~{S},4~{R})-2,3,4-trihydroxy-6-oxo-hexyl] dihydrogen phosphate
SMILES	C(=O)CC(C(C(COP(=O)(O)O)O)O)O
Canonical_SMILES	O=CC[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O
InChI	1/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/f/h11-12H
InChI_3D	1S/C6H13O8P/c7-2-1-4(8)6(10)5(9)3-14-15(11,12)13/h2,4-6,8-10H,1,3H2,(H2,11,12,13)/t4-,5-,6+/m1/s1
AuxInfo	1/1/N:2,1,3,4,5,6,7,9,10,11,8,12,13,14,15/E:(11,12,13)/F:2,1,3,4,5,6,7,9,10,11,12,13,8,14,15/E:(11,12)/rA:28cCCCCCCOOOOOOOOPHHHHHHHHHHHHH/rB:s1;;s2;s3;s4s5;d1;;s4;s5;s6;;;s3;d8s12s13s14;s1;s2;s2;s3;s3;s4;s5;s6;s9;s10;s11;s12;s13;/rC:;-.5,-.866,0;-2.5,-4.3301,0;-1,-1.7321,0;-2,-3.4641,0;-1.5,-2.5981,0;1,0,0;-4,-6.9282,0;-.134,-2.2321,0;-1.134,-3.9641,0;-2.366,-2.0981,0;-2.634,-6.5622,0;-4.366,-5.5622,0;-3,-5.1962,0;-3.5,-6.0622,0;-.25,.433,0;-.067,-1.116,0;-.933,-.616,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-1.433,-1.4821,0;-2.433,-3.2141,0;-1.067,-2.8481,0;.299,-1.9821,0;-1.134,-4.4641,0;-2.366,-1.5981,0;-2.634,-7.0622,0;-4.366,-5.0622,0;
Duplicates	ChEBI16043
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16043.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16043.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016000-0000016249/ChEBI16043.sdf