CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI15954 (5296)

Formula C₆H₁₃O₉P

MW 260.14

InChIKey VFRROHXSMXFLSN-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -2.94

logP -3.2618

PSA 174.56

MR 47.8753

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -453.54703

PM7_Total_Energy_ev -3748.73339

PM7_Electronic_Energy_ev -21004.8093

PM7_Dipole_Debye 4.31675

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.318

PM7_LUMO_Energy_ev -0.844

PM7_COSMO_Area_square_ang 242.13

PM7_COSMO_Volue_cubic_ang 268.37

PM7_Electron_Affinity_ev 0.844

PM7_Ionization_Energy_ev 10.318

PM7_Energy_Gap_ev 9.474

PM7_Global_Hardness_ev 4.737

PM7_Global_Softness_ev 0.21110407430863415

PM7_Chemical_Potential_ev -5.581

PM7_Electronigativity_ev 5.581

PM7_Back_Donation_Energy_ev -1.18425

PM7_Electrophilicity_ev 3.2876885159383575

OPENEYE_Name [(2~{R},3~{R},4~{S},5~{R})-2,3,4,5-tetrahydroxy-6-oxo-hexyl] dihydrogen phosphate

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

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

InChI 1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,14,15,16/E:(12,13,14)/F:1,2,3,4,5,6,7,9,10,11,12,13,14,8,15,16/E:(12,13)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;;s3;s4;s5;s6;;;s2;d8s13s14s15;s1;s2;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-4,-6.9282,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-4.366,-5.5622,0;-2.634,-6.5622,0;-3,-5.1962,0;-3.5,-6.0622,0;-.25,.433,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;-4.799,-5.8122,0;-2.201,-6.3122,0;

Duplicates ChEBI15954;ChEBI17733;ChEBI17942;ChEBI48042

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15954.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15954.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15954.sdf

Formula	C₆H₁₃O₉P
MW	260.14
InChIKey	VFRROHXSMXFLSN-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-2.94
logP	-3.2618
PSA	174.56
MR	47.8753
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-453.54703
PM7_Total_Energy_ev	-3748.73339
PM7_Electronic_Energy_ev	-21004.8093
PM7_Dipole_Debye	4.31675
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.318
PM7_LUMO_Energy_ev	-0.844
PM7_COSMO_Area_square_ang	242.13
PM7_COSMO_Volue_cubic_ang	268.37
PM7_Electron_Affinity_ev	0.844
PM7_Ionization_Energy_ev	10.318
PM7_Energy_Gap_ev	9.474
PM7_Global_Hardness_ev	4.737
PM7_Global_Softness_ev	0.21110407430863415
PM7_Chemical_Potential_ev	-5.581
PM7_Electronigativity_ev	5.581
PM7_Back_Donation_Energy_ev	-1.18425
PM7_Electrophilicity_ev	3.2876885159383575
OPENEYE_Name	[(2~{R},3~{R},4~{S},5~{R})-2,3,4,5-tetrahydroxy-6-oxo-hexyl] dihydrogen phosphate
SMILES	C(=O)C(C(C(C(COP(=O)(O)O)O)O)O)O
Canonical_SMILES	O=C[C@@H]([C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)O
InChI	1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h1,3-6,8-11H,2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,7,9,10,11,12,8,13,14,15,16/E:(12,13,14)/F:1,2,3,4,5,6,7,9,10,11,12,13,14,8,15,16/E:(12,13)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;d1;;s3;s4;s5;s6;;;s2;d8s13s14s15;s1;s2;s2;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;1,0,0;-4,-6.9282,0;.366,-1.366,0;-2.866,-2.9641,0;-1.866,-1.2321,0;-.634,-3.0981,0;-4.366,-5.5622,0;-2.634,-6.5622,0;-3,-5.1962,0;-3.5,-6.0622,0;-.25,.433,0;-2.067,-4.5801,0;-2.933,-4.0801,0;-.933,-.616,0;-1.567,-3.7141,0;-.567,-1.9821,0;-1.933,-2.3481,0;.799,-1.116,0;-3.299,-3.2141,0;-1.866,-.7321,0;-.634,-3.5981,0;-4.799,-5.8122,0;-2.201,-6.3122,0;
Duplicates	ChEBI15954;ChEBI17733;ChEBI17942;ChEBI48042
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15954.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15954.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000015750-0000015999/ChEBI15954.sdf