CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16863 (5961)

Formula C₆H₁₂O₁₀P

MW 275.13

InChIKey BIRSGZKFKXLSJQ-IYKBNPQFNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 30

Number_Heavy_Atoms 17

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 10

HB_Donor 7

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.89

logP -3.3761

PSA 194.79

MR 49.4471

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -565.55835

PM7_Total_Energy_ev -4033.47569

PM7_Electronic_Energy_ev -23523.57521

PM7_Dipole_Debye 6.25528

PM7_Point_Group C1

PM7_HOMO_Energy_ev -6.22

PM7_LUMO_Energy_ev 2.675

PM7_COSMO_Area_square_ang 235.04

PM7_COSMO_Volue_cubic_ang 262.73

PM7_Electron_Affinity_ev -2.675

PM7_Ionization_Energy_ev 6.22

PM7_Energy_Gap_ev 8.895

PM7_Global_Hardness_ev 4.4475

PM7_Global_Softness_ev 0.22484541877459246

PM7_Chemical_Potential_ev -1.7725

PM7_Electronigativity_ev 1.7725

PM7_Back_Donation_Energy_ev -1.111875

PM7_Electrophilicity_ev 0.3532047498594716

OPENEYE_Name (2~{R},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoate

SMILES C(=O)(C(C(C(C(COP(=O)(O)O)O)O)O)O)[O-]

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

InChI 1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-1/fC6H12O10P/h13-14H/q-1

InChI_3D 1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1

AuxInfo 1/1/N:2,4,6,5,3,1,11,13,12,10,7,8,9,14,15,16,17/E:(11,12)(13,14,15)/F:2,4,6,5,3,1,11,13,12,10,7,8,14,15,9,16,17/E:(11,12)(13,14)/rA:29cCCCCCCO-OOOOOOOOOPHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;d1;;s3;s4;s5;s6;;;s2;d9s14s15s16;s2;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;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;-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 ChEBI16863

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16863.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16863.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16863.sdf

Formula	C₆H₁₂O₁₀P
MW	275.13
InChIKey	BIRSGZKFKXLSJQ-IYKBNPQFNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	30
Number_Heavy_Atoms	17
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	10
HB_Donor	7
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.89
logP	-3.3761
PSA	194.79
MR	49.4471
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-565.55835
PM7_Total_Energy_ev	-4033.47569
PM7_Electronic_Energy_ev	-23523.57521
PM7_Dipole_Debye	6.25528
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-6.22
PM7_LUMO_Energy_ev	2.675
PM7_COSMO_Area_square_ang	235.04
PM7_COSMO_Volue_cubic_ang	262.73
PM7_Electron_Affinity_ev	-2.675
PM7_Ionization_Energy_ev	6.22
PM7_Energy_Gap_ev	8.895
PM7_Global_Hardness_ev	4.4475
PM7_Global_Softness_ev	0.22484541877459246
PM7_Chemical_Potential_ev	-1.7725
PM7_Electronigativity_ev	1.7725
PM7_Back_Donation_Energy_ev	-1.111875
PM7_Electrophilicity_ev	0.3532047498594716
OPENEYE_Name	(2~{R},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxy-6-phosphonooxy-hexanoate
SMILES	C(=O)(C(C(C(C(COP(=O)(O)O)O)O)O)O)[O-]
Canonical_SMILES	O[C@@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)COP(=O)(O)O
InChI	1/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/p-1/fC6H12O10P/h13-14H/q-1
InChI_3D	1S/C6H13O10P/c7-2(1-16-17(13,14)15)3(8)4(9)5(10)6(11)12/h2-5,7-10H,1H2,(H,11,12)(H2,13,14,15)/t2-,3-,4+,5-/m1/s1
AuxInfo	1/1/N:2,4,6,5,3,1,11,13,12,10,7,8,9,14,15,16,17/E:(11,12)(13,14,15)/F:2,4,6,5,3,1,11,13,12,10,7,8,14,15,9,16,17/E:(11,12)(13,14)/rA:29cCCCCCCO-OOOOOOOOOPHHHHHHHHHHHH/rB:;s1;s2;s3;s4s5;s1;d1;;s3;s4;s5;s6;;;s2;d9s14s15s16;s2;s2;s3;s4;s5;s6;s10;s11;s12;s13;s14;s15;/rC:;-2.5,-4.3301,0;-.5,-.866,0;-2,-3.4641,0;-1,-1.7321,0;-1.5,-2.5981,0;-.5,.866,0;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;-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	ChEBI16863
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16863.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16863.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16863.sdf