CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI37516_s0 (12100)

Formula C₆H₁₃O₉P

MW 260.14

InChIKey HXRNACQBNUPKDX-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 29

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 6

HB_Acceptor 7

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.09

logP -3.1028

PSA 166.72

MR 46.6843

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -458.09467

PM7_Total_Energy_ev -3748.79731

PM7_Electronic_Energy_ev -21891.81289

PM7_Dipole_Debye 2.8851

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.268

PM7_LUMO_Energy_ev -0.484

PM7_COSMO_Area_square_ang 231.45

PM7_COSMO_Volue_cubic_ang 255.3

PM7_Electron_Affinity_ev 0.484

PM7_Ionization_Energy_ev 10.268

PM7_Energy_Gap_ev 9.784

PM7_Global_Hardness_ev 4.892

PM7_Global_Softness_ev 0.2044153720359771

PM7_Chemical_Potential_ev -5.376

PM7_Electronigativity_ev 5.376

PM7_Back_Donation_Energy_ev -1.223

PM7_Electrophilicity_ev 2.9539427636958298

OPENEYE_Name [(2~{S},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methyl dihydrogen phosphate

SMILES C1C(C(C(C(O1)(COP(=O)(O)O)O)O)O)O

Canonical_SMILES O[C@@H]1CO[C@@]([C@H]([C@@H]1O)O)(O)COP(=O)(O)O

InChI 1/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/f/h11-12H

InChI_3D 1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1

AuxInfo 1/1/N:1,6,2,3,4,5,9,10,11,12,7,13,14,8,15,16/E:(11,12,13)/F:1,6,2,3,4,5,9,10,11,12,13,14,7,8,15,16/E:(11,12)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;s1s5;s2;s3;s4;s5;;;s6;d7s13s14s15;s1;s1;s2;s3;s4;s6;s6;s9;s10;s11;s12;s13;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;2.5096,5.9598,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;3.4866,4.9956,0;.8413,5.0473,0;

Duplicates ChEBI37516_s0;ChEBI42320;ChEBI138801_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37516_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37516_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37516_s0.sdf

Formula	C₆H₁₃O₉P
MW	260.14
InChIKey	HXRNACQBNUPKDX-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	29
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	6
HB_Acceptor	7
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.09
logP	-3.1028
PSA	166.72
MR	46.6843
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-458.09467
PM7_Total_Energy_ev	-3748.79731
PM7_Electronic_Energy_ev	-21891.81289
PM7_Dipole_Debye	2.8851
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.268
PM7_LUMO_Energy_ev	-0.484
PM7_COSMO_Area_square_ang	231.45
PM7_COSMO_Volue_cubic_ang	255.3
PM7_Electron_Affinity_ev	0.484
PM7_Ionization_Energy_ev	10.268
PM7_Energy_Gap_ev	9.784
PM7_Global_Hardness_ev	4.892
PM7_Global_Softness_ev	0.2044153720359771
PM7_Chemical_Potential_ev	-5.376
PM7_Electronigativity_ev	5.376
PM7_Back_Donation_Energy_ev	-1.223
PM7_Electrophilicity_ev	2.9539427636958298
OPENEYE_Name	[(2~{S},3~{S},4~{R},5~{R})-2,3,4,5-tetrahydroxytetrahydropyran-2-yl]methyl dihydrogen phosphate
SMILES	C1C(C(C(C(O1)(COP(=O)(O)O)O)O)O)O
Canonical_SMILES	O[C@@H]1CO[C@@]([C@H]([C@@H]1O)O)(O)COP(=O)(O)O
InChI	1/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/f/h11-12H
InChI_3D	1S/C6H13O9P/c7-3-1-14-6(10,5(9)4(3)8)2-15-16(11,12)13/h3-5,7-10H,1-2H2,(H2,11,12,13)/t3-,4-,5+,6+/m1/s1
AuxInfo	1/1/N:1,6,2,3,4,5,9,10,11,12,7,13,14,8,15,16/E:(11,12,13)/F:1,6,2,3,4,5,9,10,11,12,13,14,7,8,15,16/E:(11,12)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;s1s5;s2;s3;s4;s5;;;s6;d7s13s14s15;s1;s1;s2;s3;s4;s6;s6;s9;s10;s11;s12;s13;s14;/rC:-.8675,1.5027,0;-.8675,.4975,0;;.8675,.4975,0;.8675,1.5027,0;1.4725,3.1448,0;2.5096,5.9598,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;1.8525,.6702,0;2.5903,1.1954,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.3597,1.4149,0;-1.0404,1.9719,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.1735,.2869,0;2.9125,1.5778,0;3.4866,4.9956,0;.8413,5.0473,0;
Duplicates	ChEBI37516_s0;ChEBI42320;ChEBI138801_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37516_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37516_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000037500-0000037749/ChEBI37516_s0.sdf