CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI18169 (6873)

Formula C₆H₁₃O₉P

MW 260.14

InChIKey INAPMGSXUVUWAF-BAINRFMONA-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 1

Chiral_Centers 4

ONatoms 9

HB_Donor 7

HB_Acceptor 8

OpenEye_HB_Donors 7

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 7

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -4.31

logP -3.7176

PSA 177.72

MR 46.7231

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -464.50366

PM7_Total_Energy_ev -3749.14064

PM7_Electronic_Energy_ev -21673.56339

PM7_Dipole_Debye 2.39718

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.482

PM7_LUMO_Energy_ev -0.939

PM7_COSMO_Area_square_ang 231

PM7_COSMO_Volue_cubic_ang 254.97

PM7_Electron_Affinity_ev 0.939

PM7_Ionization_Energy_ev 10.482

PM7_Energy_Gap_ev 9.543

PM7_Global_Hardness_ev 4.7715

PM7_Global_Softness_ev 0.20957770093262076

PM7_Chemical_Potential_ev -5.7105

PM7_Electronigativity_ev 5.7105

PM7_Back_Donation_Energy_ev -1.192875

PM7_Electrophilicity_ev 3.417144530022006

OPENEYE_Name [(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate

SMILES C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O

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

InChI 1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,6,8,9,10,11,12,7,13,14,15,16/E:(2,3)(4,5)(8,9)(10,11)(12,13,14)/F:1,2,3,4,5,6,8,9,10,11,12,13,14,7,15,16/E:(2,3)(4,5)(8,9)(10,11)(12,13)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s1;s2;s3;s4;s5;;;s6;d7s13s14s15;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.5366,3.4692,0;-1.007,4.7578,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-3.0068,3.6393,0;-.5368,4.5877,0;

Duplicates ChEBI18169;ChEBI18297;ChEBI18384;ChEBI37493;ChEBI62383;ChEBI64838;ChEBI166491

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18169.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18169.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18169.sdf

Formula	C₆H₁₃O₉P
MW	260.14
InChIKey	INAPMGSXUVUWAF-BAINRFMONA-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	1
Chiral_Centers	4
ONatoms	9
HB_Donor	7
HB_Acceptor	8
OpenEye_HB_Donors	7
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	7
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-4.31
logP	-3.7176
PSA	177.72
MR	46.7231
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-464.50366
PM7_Total_Energy_ev	-3749.14064
PM7_Electronic_Energy_ev	-21673.56339
PM7_Dipole_Debye	2.39718
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.482
PM7_LUMO_Energy_ev	-0.939
PM7_COSMO_Area_square_ang	231
PM7_COSMO_Volue_cubic_ang	254.97
PM7_Electron_Affinity_ev	0.939
PM7_Ionization_Energy_ev	10.482
PM7_Energy_Gap_ev	9.543
PM7_Global_Hardness_ev	4.7715
PM7_Global_Softness_ev	0.20957770093262076
PM7_Chemical_Potential_ev	-5.7105
PM7_Electronigativity_ev	5.7105
PM7_Back_Donation_Energy_ev	-1.192875
PM7_Electrophilicity_ev	3.417144530022006
OPENEYE_Name	[(2~{S},3~{S},5~{R},6~{S})-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
SMILES	C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O
Canonical_SMILES	O[C@@H]1[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]([C@H]([C@@H]1O)O)O
InChI	1/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1-,2-,3+,4-,5-,6-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,6,8,9,10,11,12,7,13,14,15,16/E:(2,3)(4,5)(8,9)(10,11)(12,13,14)/F:1,2,3,4,5,6,8,9,10,11,12,13,14,7,15,16/E:(2,3)(4,5)(8,9)(10,11)(12,13)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:s1;s1;s2;s3;s4s5;;s1;s2;s3;s4;s5;;;s6;d7s13s14s15;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s13;s14;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;-2.4161,4.8783,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-2.5903,1.1954,0;1.4725,3.1448,0;-2.5366,3.4692,0;-1.007,4.7578,0;-1.1275,3.3488,0;-1.7718,4.1135,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.0404,1.9719,0;1.3597,1.4149,0;.3221,2.3928,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.9125,1.5778,0;1.9652,3.2297,0;-3.0068,3.6393,0;-.5368,4.5877,0;
Duplicates	ChEBI18169;ChEBI18297;ChEBI18384;ChEBI37493;ChEBI62383;ChEBI64838;ChEBI166491
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18169.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18169.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000018000-0000018249/ChEBI18169.sdf