CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16710 (5834)

Formula C₅H₁₂O₁₁P₂

MW 310.09

InChIKey YAHZABJORDUQGO-BZMATWFHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 30

Number_Heavy_Atoms 18

Number_Rings 0

Number_Bonds 29

Rotat_Bonds 14

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 11

HB_Donor 6

HB_Acceptor 9

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 11

Lipinski_Violations 2

XLogP3 0

XLogP -3.62

logP -2.5041

PSA 210.67

MR 52.8168

ABS 0.17

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -600.82846

PM7_Total_Energy_ev -4381.517

PM7_Electronic_Energy_ev -24762.9974

PM7_Dipole_Debye 2.90373

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.221

PM7_LUMO_Energy_ev -0.649

PM7_COSMO_Area_square_ang 267.68

PM7_COSMO_Volue_cubic_ang 296.48

PM7_Electron_Affinity_ev 0.649

PM7_Ionization_Energy_ev 10.221

PM7_Energy_Gap_ev 9.572

PM7_Global_Hardness_ev 4.786

PM7_Global_Softness_ev 0.20894274968658588

PM7_Chemical_Potential_ev -5.435

PM7_Electronigativity_ev 5.435

PM7_Back_Donation_Energy_ev -1.1965

PM7_Electrophilicity_ev 3.08600344755537

OPENEYE_Name [(2~{R},3~{R})-2,3-dihydroxy-4-oxo-5-phosphonooxy-pentyl] dihydrogen phosphate

SMILES C(=O)(COP(=O)(O)O)C(C(COP(=O)(O)O)O)O

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

InChI 1/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H

InChI_3D 1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1

AuxInfo 1/1/N:3,2,5,1,4,10,6,9,8,13,14,7,11,12,16,15,18,17/E:(9,10,11)(12,13,14)/F:3,2,5,1,4,10,6,9,13,14,8,11,12,7,16,15,18,17/E:(9,10)(12,13)/rA:30cCCCCCOOOOOOOOOOOPPHHHHHHHHHHHH/rB:s1;;s1;s3s4;d1;;;s4;s5;;;;;s2;s3;d7s11s12s15;d8s13s14s16;s2;s2;s3;s3;s4;s5;s9;s10;s11;s12;s13;s14;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2,-3.4641,0;-3,5.1962,0;.366,1.366,0;-1.866,1.2321,0;-2.366,-2.0981,0;-.634,-3.0981,0;-3.366,3.8301,0;-1.634,4.8301,0;-1,-1.7321,0;-2,3.4641,0;-1.5,-2.5981,0;-2.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,.616,0;-.567,1.9821,0;.799,1.116,0;-2.299,1.4821,0;-2.799,-2.3481,0;-.201,-2.8481,0;-3.799,4.0801,0;-1.201,4.5801,0;

Duplicates ChEBI16710;ChEBI138937;ChEBI189434_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16710.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16710.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16710.sdf

Formula	C₅H₁₂O₁₁P₂
MW	310.09
InChIKey	YAHZABJORDUQGO-BZMATWFHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	30
Number_Heavy_Atoms	18
Number_Rings	0
Number_Bonds	29
Rotat_Bonds	14
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	11
HB_Donor	6
HB_Acceptor	9
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	11
Lipinski_Violations	2
XLogP3	0
XLogP	-3.62
logP	-2.5041
PSA	210.67
MR	52.8168
ABS	0.17
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-600.82846
PM7_Total_Energy_ev	-4381.517
PM7_Electronic_Energy_ev	-24762.9974
PM7_Dipole_Debye	2.90373
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.221
PM7_LUMO_Energy_ev	-0.649
PM7_COSMO_Area_square_ang	267.68
PM7_COSMO_Volue_cubic_ang	296.48
PM7_Electron_Affinity_ev	0.649
PM7_Ionization_Energy_ev	10.221
PM7_Energy_Gap_ev	9.572
PM7_Global_Hardness_ev	4.786
PM7_Global_Softness_ev	0.20894274968658588
PM7_Chemical_Potential_ev	-5.435
PM7_Electronigativity_ev	5.435
PM7_Back_Donation_Energy_ev	-1.1965
PM7_Electrophilicity_ev	3.08600344755537
OPENEYE_Name	[(2~{R},3~{R})-2,3-dihydroxy-4-oxo-5-phosphonooxy-pentyl] dihydrogen phosphate
SMILES	C(=O)(COP(=O)(O)O)C(C(COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H](C(=O)COP(=O)(O)O)[C@@H](COP(=O)(O)O)O
InChI	1/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/f/h9-10,12-13H
InChI_3D	1S/C5H12O11P2/c6-3(1-15-17(9,10)11)5(8)4(7)2-16-18(12,13)14/h3,5-6,8H,1-2H2,(H2,9,10,11)(H2,12,13,14)/t3-,5-/m1/s1
AuxInfo	1/1/N:3,2,5,1,4,10,6,9,8,13,14,7,11,12,16,15,18,17/E:(9,10,11)(12,13,14)/F:3,2,5,1,4,10,6,9,13,14,8,11,12,7,16,15,18,17/E:(9,10)(12,13)/rA:30cCCCCCOOOOOOOOOOOPPHHHHHHHHHHHH/rB:s1;;s1;s3s4;d1;;;s4;s5;;;;;s2;s3;d7s11s12s15;d8s13s14s16;s2;s2;s3;s3;s4;s5;s9;s10;s11;s12;s13;s14;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-2,-3.4641,0;-3,5.1962,0;.366,1.366,0;-1.866,1.2321,0;-2.366,-2.0981,0;-.634,-3.0981,0;-3.366,3.8301,0;-1.634,4.8301,0;-1,-1.7321,0;-2,3.4641,0;-1.5,-2.5981,0;-2.5,4.3301,0;-.067,-1.116,0;-.933,-.616,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,.616,0;-.567,1.9821,0;.799,1.116,0;-2.299,1.4821,0;-2.799,-2.3481,0;-.201,-2.8481,0;-3.799,4.0801,0;-1.201,4.5801,0;
Duplicates	ChEBI16710;ChEBI138937;ChEBI189434_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16710.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16710.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16710.sdf