CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16938 (6014)

Formula C₆H₁₁O₉P

MW 258.12

InChIKey IJOJIVNDFQSGAB-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 1

Number_Bonds 27

Rotat_Bonds 8

Unbranched_Chain 2

Chiral_Centers 4

ONatoms 9

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.23

logP -2.8962

PSA 163.56

MR 45.6845

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -440.99859

PM7_Total_Energy_ev -3721.57577

PM7_Electronic_Energy_ev -20370.28714

PM7_Dipole_Debye 1.50276

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.388

PM7_LUMO_Energy_ev -0.557

PM7_COSMO_Area_square_ang 235.69

PM7_COSMO_Volue_cubic_ang 249.64

PM7_Electron_Affinity_ev 0.557

PM7_Ionization_Energy_ev 10.388

PM7_Energy_Gap_ev 9.831

PM7_Global_Hardness_ev 4.9155

PM7_Global_Softness_ev 0.20343810395687112

PM7_Chemical_Potential_ev -5.4725

PM7_Electronigativity_ev 5.4725

PM7_Back_Donation_Energy_ev -1.228875

PM7_Electrophilicity_ev 3.046308234157258

OPENEYE_Name [(2~{R},3~{S},4~{S},5~{R})-3,4,5-trihydroxy-6-oxo-tetrahydropyran-2-yl]methyl dihydrogen phosphate

SMILES C1(=O)C(C(C(C(O1)COP(=O)(O)O)O)O)O

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

InChI 1/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/f/h11-12H

InChI_3D 1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/t2-,3-,4+,5-/m1/s1

AuxInfo 1/1/N:6,5,4,3,2,1,12,11,10,7,8,13,14,15,9,16/E:(11,12,13)/F:6,5,4,3,2,1,12,11,10,7,13,14,8,15,9,16/E:(11,12)/rA:27cCCCCCCOOOOOOOOOPHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;;s1s5;s2;s3;s4;;;s6;d8s13s14s15;s2;s3;s4;s5;s6;s6;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;-1.735,2.0001,0;2.5096,5.9598,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;3.4866,4.9956,0;.8413,5.0473,0;

Duplicates ChEBI16938

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16938.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16938.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16938.sdf

Formula	C₆H₁₁O₉P
MW	258.12
InChIKey	IJOJIVNDFQSGAB-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	1
Number_Bonds	27
Rotat_Bonds	8
Unbranched_Chain	2
Chiral_Centers	4
ONatoms	9
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.23
logP	-2.8962
PSA	163.56
MR	45.6845
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-440.99859
PM7_Total_Energy_ev	-3721.57577
PM7_Electronic_Energy_ev	-20370.28714
PM7_Dipole_Debye	1.50276
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.388
PM7_LUMO_Energy_ev	-0.557
PM7_COSMO_Area_square_ang	235.69
PM7_COSMO_Volue_cubic_ang	249.64
PM7_Electron_Affinity_ev	0.557
PM7_Ionization_Energy_ev	10.388
PM7_Energy_Gap_ev	9.831
PM7_Global_Hardness_ev	4.9155
PM7_Global_Softness_ev	0.20343810395687112
PM7_Chemical_Potential_ev	-5.4725
PM7_Electronigativity_ev	5.4725
PM7_Back_Donation_Energy_ev	-1.228875
PM7_Electrophilicity_ev	3.046308234157258
OPENEYE_Name	[(2~{R},3~{S},4~{S},5~{R})-3,4,5-trihydroxy-6-oxo-tetrahydropyran-2-yl]methyl dihydrogen phosphate
SMILES	C1(=O)C(C(C(C(O1)COP(=O)(O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@@H](COP(=O)(O)O)OC(=O)[C@@H]([C@H]1O)O
InChI	1/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/f/h11-12H
InChI_3D	1S/C6H11O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-5,7-9H,1H2,(H2,11,12,13)/t2-,3-,4+,5-/m1/s1
AuxInfo	1/1/N:6,5,4,3,2,1,12,11,10,7,8,13,14,15,9,16/E:(11,12,13)/F:6,5,4,3,2,1,12,11,10,7,13,14,8,15,9,16/E:(11,12)/rA:27cCCCCCCOOOOOOOOOPHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;d1;;s1s5;s2;s3;s4;;;s6;d8s13s14s15;s2;s3;s4;s5;s6;s6;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;-1.735,2.0001,0;2.5096,5.9598,0;0,2.0104,0;-1.4629,-1.1481,0;1.1236,-1.3417,0;2.5912,.7997,0;3.1023,4.6758,0;1.2256,5.3672,0;1.8182,4.0831,0;2.1639,5.0215,0;-1.36,.5838,0;-.321,-.3833,0;1.0376,.0273,0;1.3597,1.4149,0;1.0033,3.3177,0;1.9417,2.9719,0;-1.9551,-1.2359,0;.9521,-1.8113,0;2.9122,.4164,0;3.4866,4.9956,0;.8413,5.0473,0;
Duplicates	ChEBI16938
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16938.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16938.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16938.sdf