CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16647 (5789)

Formula C₆H₁₃O₈P

MW 244.14

InChIKey KNYGWWDTPGSEPD-WYCIUFAENA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 28

Number_Heavy_Atoms 15

Number_Rings 0

Number_Bonds 27

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 8

HB_Donor 5

HB_Acceptor 7

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 8

Lipinski_Violations 0

XLogP3 0

XLogP -2.4

logP -2.2326

PSA 154.33

MR 46.7135

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -407.48839

PM7_Total_Energy_ev -3453.29309

PM7_Electronic_Energy_ev -18175.02684

PM7_Dipole_Debye 3.27798

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.062

PM7_LUMO_Energy_ev -0.539

PM7_COSMO_Area_square_ang 246.56

PM7_COSMO_Volue_cubic_ang 256.84

PM7_Electron_Affinity_ev 0.539

PM7_Ionization_Energy_ev 10.062

PM7_Energy_Gap_ev 9.523

PM7_Global_Hardness_ev 4.7615

PM7_Global_Softness_ev 0.21001785151737898

PM7_Chemical_Potential_ev -5.3005

PM7_Electronigativity_ev 5.3005

PM7_Back_Donation_Energy_ev -1.190375

PM7_Electrophilicity_ev 2.95025729812034

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

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

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

InChI 1/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/f/h11-12H

InChI_3D 1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5+,6-/m0/s1

AuxInfo 1/1/N:2,3,5,1,6,4,10,7,11,9,8,12,13,14,15/E:(11,12,13)/F:2,3,5,1,6,4,10,7,11,9,12,13,8,14,15/E:(11,12)/rA:28cCCCCCCOOOOOOOOPHHHHHHHHHHHHH/rB:;s1;s1;s2;s4s5;d1;;s4;s5;s6;;;s3;d8s12s13s14;s2;s2;s2;s3;s3;s4;s5;s6;s9;s10;s11;s12;s13;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-2,-3.4641,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;-2.799,-2.3481,0;-.201,-2.8481,0;

Duplicates ChEBI16647;ChEBI17892

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16647.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16647.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16647.sdf

Formula	C₆H₁₃O₈P
MW	244.14
InChIKey	KNYGWWDTPGSEPD-WYCIUFAENA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	28
Number_Heavy_Atoms	15
Number_Rings	0
Number_Bonds	27
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	8
HB_Donor	5
HB_Acceptor	7
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	8
Lipinski_Violations	0
XLogP3	0
XLogP	-2.4
logP	-2.2326
PSA	154.33
MR	46.7135
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-407.48839
PM7_Total_Energy_ev	-3453.29309
PM7_Electronic_Energy_ev	-18175.02684
PM7_Dipole_Debye	3.27798
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.062
PM7_LUMO_Energy_ev	-0.539
PM7_COSMO_Area_square_ang	246.56
PM7_COSMO_Volue_cubic_ang	256.84
PM7_Electron_Affinity_ev	0.539
PM7_Ionization_Energy_ev	10.062
PM7_Energy_Gap_ev	9.523
PM7_Global_Hardness_ev	4.7615
PM7_Global_Softness_ev	0.21001785151737898
PM7_Chemical_Potential_ev	-5.3005
PM7_Electronigativity_ev	5.3005
PM7_Back_Donation_Energy_ev	-1.190375
PM7_Electrophilicity_ev	2.95025729812034
OPENEYE_Name	[(3~{R},4~{R},5~{S})-3,4,5-trihydroxy-2-oxo-hexyl] dihydrogen phosphate
SMILES	C(=O)(COP(=O)(O)O)C(C(C(C)O)O)O
Canonical_SMILES	O=C([C@@H]([C@@H]([C@@H](O)C)O)O)COP(=O)(O)O
InChI	1/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/f/h11-12H
InChI_3D	1S/C6H13O8P/c1-3(7)5(9)6(10)4(8)2-14-15(11,12)13/h3,5-7,9-10H,2H2,1H3,(H2,11,12,13)/t3-,5+,6-/m0/s1
AuxInfo	1/1/N:2,3,5,1,6,4,10,7,11,9,8,12,13,14,15/E:(11,12,13)/F:2,3,5,1,6,4,10,7,11,9,12,13,8,14,15/E:(11,12)/rA:28cCCCCCCOOOOOOOOPHHHHHHHHHHHHH/rB:;s1;s1;s2;s4s5;d1;;s4;s5;s6;;;s3;d8s12s13s14;s2;s2;s2;s3;s3;s4;s5;s6;s9;s10;s11;s12;s13;/rC:;-2,3.4641,0;-.5,-.866,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-2,-3.4641,0;.366,1.366,0;-.634,3.0981,0;-1.866,1.2321,0;-2.366,-2.0981,0;-.634,-3.0981,0;-1,-1.7321,0;-1.5,-2.5981,0;-2.433,3.2141,0;-1.567,3.7141,0;-2.25,3.8971,0;-.067,-1.116,0;-.933,-.616,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;-2.799,-2.3481,0;-.201,-2.8481,0;
Duplicates	ChEBI16647;ChEBI17892
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16647.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16647.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16647.sdf