CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28547_s0 (8274)

Formula C₆H₁₀O₁₀P

MW 273.11

InChIKey AIQDYKMWENWVQJ-WXPIVYQSNA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 28

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 28

Rotat_Bonds 9

Unbranched_Chain 1

Chiral_Centers 5

ONatoms 10

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 7

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 10

Lipinski_Violations 0

XLogP3 0

XLogP -2.72

logP -3.0121

PSA 183.79

MR 47.2563

ABS 0.11

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -547.58651

PM7_Total_Energy_ev -4006.19081

PM7_Electronic_Energy_ev -22812.2634

PM7_Dipole_Debye 9.38908

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.658

PM7_LUMO_Energy_ev 2.268

PM7_COSMO_Area_square_ang 233.29

PM7_COSMO_Volue_cubic_ang 257.52

PM7_Electron_Affinity_ev -2.268

PM7_Ionization_Energy_ev 5.658

PM7_Energy_Gap_ev 7.926

PM7_Global_Hardness_ev 3.963

PM7_Global_Softness_ev 0.25233409033560433

PM7_Chemical_Potential_ev -1.695

PM7_Electronigativity_ev 1.695

PM7_Back_Donation_Energy_ev -0.99075

PM7_Electrophilicity_ev 0.36248107494322485

OPENEYE_Name (2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-phosphonooxy-tetrahydropyran-2-carboxylate

SMILES C(=O)(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)[O-]

Canonical_SMILES O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)OP(=O)(O)O

InChI 1/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-1/fC6H10O10P/h12-13H/q-1

InChI_3D 1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2-,3+,4-,6-/m0/s1

AuxInfo 1/1/N:4,3,5,2,1,6,12,11,13,7,8,9,14,15,10,16,17/E:(10,11)(12,13,14)/F:4,3,5,2,1,6,12,11,13,7,8,14,15,9,10,16,17/E:(10,11)(12,13)/rA:27cCCCCCCO-OOOOOOOOOPHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;d1;;s2s6;s3;s4;s5;;;s6;d9s14s15s16;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;/rC:-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-2.9305,.2551,0;-3.2346,1.9602,0;1.9046,4.3177,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.4973,3.0337,0;.6206,3.7251,0;1.2132,2.441,0;1.5589,3.3794,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.8816,3.3536,0;.2363,3.4052,0;

Duplicates ChEBI28547_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28547_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28547_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28547_s0.sdf

Formula	C₆H₁₀O₁₀P
MW	273.11
InChIKey	AIQDYKMWENWVQJ-WXPIVYQSNA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	28
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	28
Rotat_Bonds	9
Unbranched_Chain	1
Chiral_Centers	5
ONatoms	10
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	7
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	10
Lipinski_Violations	0
XLogP3	0
XLogP	-2.72
logP	-3.0121
PSA	183.79
MR	47.2563
ABS	0.11
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-547.58651
PM7_Total_Energy_ev	-4006.19081
PM7_Electronic_Energy_ev	-22812.2634
PM7_Dipole_Debye	9.38908
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.658
PM7_LUMO_Energy_ev	2.268
PM7_COSMO_Area_square_ang	233.29
PM7_COSMO_Volue_cubic_ang	257.52
PM7_Electron_Affinity_ev	-2.268
PM7_Ionization_Energy_ev	5.658
PM7_Energy_Gap_ev	7.926
PM7_Global_Hardness_ev	3.963
PM7_Global_Softness_ev	0.25233409033560433
PM7_Chemical_Potential_ev	-1.695
PM7_Electronigativity_ev	1.695
PM7_Back_Donation_Energy_ev	-0.99075
PM7_Electrophilicity_ev	0.36248107494322485
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{S})-3,4,5-trihydroxy-6-phosphonooxy-tetrahydropyran-2-carboxylate
SMILES	C(=O)(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)[O-]
Canonical_SMILES	O[C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)C(=O)O)OP(=O)(O)O
InChI	1/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/p-1/fC6H10O10P/h12-13H/q-1
InChI_3D	1S/C6H11O10P/c7-1-2(8)4(5(10)11)15-6(3(1)9)16-17(12,13)14/h1-4,6-9H,(H,10,11)(H2,12,13,14)/t1-,2-,3+,4-,6-/m0/s1
AuxInfo	1/1/N:4,3,5,2,1,6,12,11,13,7,8,9,14,15,10,16,17/E:(10,11)(12,13,14)/F:4,3,5,2,1,6,12,11,13,7,8,14,15,9,10,16,17/E:(10,11)(12,13)/rA:27cCCCCCCO-OOOOOOOOOPHHHHHHHHHH/rB:s1;s2;s3;s4;s5;s1;d1;;s2s6;s3;s4;s5;;;s6;d9s14s15s16;s2;s3;s4;s5;s6;s11;s12;s13;s14;s15;/rC:-2.5903,1.1954,0;-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;-2.9305,.2551,0;-3.2346,1.9602,0;1.9046,4.3177,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;2.4973,3.0337,0;.6206,3.7251,0;1.2132,2.441,0;1.5589,3.3794,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.8816,3.3536,0;.2363,3.4052,0;
Duplicates	ChEBI28547_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28547_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28547_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28547_s0.sdf