CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16787 (5898)

Formula C₆H₁₁O₁₀P

MW 274.12

InChIKey AIQDYKMWENWVQJ-MSCSSKODNA-N

Entry_Date 2023-11-01

Net_Charge 0

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 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 10

Lipinski_Violations 1

XLogP3 0

XLogP -2.87

logP -3.0121

PSA 183.79

MR 47.2563

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -491.71874

PM7_Total_Energy_ev -4017.04852

PM7_Electronic_Energy_ev -23163.87714

PM7_Dipole_Debye 3.59537

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.455

PM7_LUMO_Energy_ev -1.072

PM7_COSMO_Area_square_ang 237.33

PM7_COSMO_Volue_cubic_ang 256.74

PM7_Electron_Affinity_ev 1.072

PM7_Ionization_Energy_ev 10.455

PM7_Energy_Gap_ev 9.383

PM7_Global_Hardness_ev 4.6915

PM7_Global_Softness_ev 0.2131514441010338

PM7_Chemical_Potential_ev -5.7635

PM7_Electronigativity_ev 5.7635

PM7_Back_Donation_Energy_ev -1.172875

PM7_Electrophilicity_ev 3.540225114568901

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

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)/f/h10,12-13H

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:4,3,5,2,1,6,12,11,13,7,10,8,14,15,9,16,17/E:(10,11)(12,13,14)/F:4,3,5,2,1,6,12,11,13,10,7,14,15,8,9,16,17/E:(12,13)/rA:28cCCCCCCOOOOOOOOOOPHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;;s2s6;s1;s3;s4;s5;;;s6;d8s14s15s16;s2;s3;s4;s5;s6;s10;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;-3.2346,1.9602,0;1.9046,4.3177,0;0,2.0104,0;-2.9305,.2551,0;-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;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.8816,3.3536,0;.2363,3.4052,0;

Duplicates ChEBI16787;ChEBI17543;ChEBI35145_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16787.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16787.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16787.sdf

Formula	C₆H₁₁O₁₀P
MW	274.12
InChIKey	AIQDYKMWENWVQJ-MSCSSKODNA-N
Entry_Date	2023-11-01
Net_Charge	0
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	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	10
Lipinski_Violations	1
XLogP3	0
XLogP	-2.87
logP	-3.0121
PSA	183.79
MR	47.2563
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-491.71874
PM7_Total_Energy_ev	-4017.04852
PM7_Electronic_Energy_ev	-23163.87714
PM7_Dipole_Debye	3.59537
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.455
PM7_LUMO_Energy_ev	-1.072
PM7_COSMO_Area_square_ang	237.33
PM7_COSMO_Volue_cubic_ang	256.74
PM7_Electron_Affinity_ev	1.072
PM7_Ionization_Energy_ev	10.455
PM7_Energy_Gap_ev	9.383
PM7_Global_Hardness_ev	4.6915
PM7_Global_Softness_ev	0.2131514441010338
PM7_Chemical_Potential_ev	-5.7635
PM7_Electronigativity_ev	5.7635
PM7_Back_Donation_Energy_ev	-1.172875
PM7_Electrophilicity_ev	3.540225114568901
OPENEYE_Name	(2~{S},3~{S},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-phosphonooxy-tetrahydropyran-2-carboxylic acid
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)/f/h10,12-13H
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:4,3,5,2,1,6,12,11,13,7,10,8,14,15,9,16,17/E:(10,11)(12,13,14)/F:4,3,5,2,1,6,12,11,13,10,7,14,15,8,9,16,17/E:(12,13)/rA:28cCCCCCCOOOOOOOOOOPHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;;s2s6;s1;s3;s4;s5;;;s6;d8s14s15s16;s2;s3;s4;s5;s6;s10;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;-3.2346,1.9602,0;1.9046,4.3177,0;0,2.0104,0;-2.9305,.2551,0;-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;-3.4227,.1673,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;2.8816,3.3536,0;.2363,3.4052,0;
Duplicates	ChEBI16787;ChEBI17543;ChEBI35145_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16787.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16787.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16787.sdf