CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI218_s0 (48)

Formula C₆H₁₃O₉P

MW 260.14

InChIKey ZKLLSNQJRLJIGT-BAINRFMONA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 29

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 28

Rotat_Bonds 13

Unbranched_Chain 2

Chiral_Centers 3

ONatoms 9

HB_Donor 6

HB_Acceptor 8

OpenEye_HB_Donors 6

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 6

Lipinski_HB_Acceptors 9

Lipinski_Violations 1

XLogP3 0

XLogP -3.23

logP -3.2602

PSA 174.56

MR 47.8753

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -457.35541

PM7_Total_Energy_ev -3748.87591

PM7_Electronic_Energy_ev -20557.42697

PM7_Dipole_Debye 2.97888

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.147

PM7_LUMO_Energy_ev -0.427

PM7_COSMO_Area_square_ang 247.89

PM7_COSMO_Volue_cubic_ang 263.69

PM7_Electron_Affinity_ev 0.427

PM7_Ionization_Energy_ev 10.147

PM7_Energy_Gap_ev 9.72

PM7_Global_Hardness_ev 4.86

PM7_Global_Softness_ev 0.205761316872428

PM7_Chemical_Potential_ev -5.287

PM7_Electronigativity_ev 5.287

PM7_Back_Donation_Energy_ev -1.215

PM7_Electrophilicity_ev 2.8757581275720163

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

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

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

InChI 1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/f/h12-13H

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

AuxInfo 1/1/N:3,2,5,1,6,4,9,11,7,12,10,8,13,14,15,16/E:(12,13,14)/F:3,2,5,1,6,4,9,11,7,12,10,13,14,8,15,16/E:(12,13)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;;s3;s4;s5;s6;;;s2;d8s13s14s15;s2;s2;s3;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-2,-3.4641,0;-2.5,4.3301,0;.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;-.067,-1.116,0;-.933,-.616,0;-2.433,3.2141,0;-1.567,3.7141,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;-3,4.3301,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;-2.799,-2.3481,0;-.201,-2.8481,0;

Duplicates ChEBI218_s0;ChEBI18105;ChEBI38342;ChEBI39737;ChEBI170862;ChEBI194164

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI218_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI218_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI218_s0.sdf

Formula	C₆H₁₃O₉P
MW	260.14
InChIKey	ZKLLSNQJRLJIGT-BAINRFMONA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	29
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	28
Rotat_Bonds	13
Unbranched_Chain	2
Chiral_Centers	3
ONatoms	9
HB_Donor	6
HB_Acceptor	8
OpenEye_HB_Donors	6
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	6
Lipinski_HB_Acceptors	9
Lipinski_Violations	1
XLogP3	0
XLogP	-3.23
logP	-3.2602
PSA	174.56
MR	47.8753
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-457.35541
PM7_Total_Energy_ev	-3748.87591
PM7_Electronic_Energy_ev	-20557.42697
PM7_Dipole_Debye	2.97888
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.147
PM7_LUMO_Energy_ev	-0.427
PM7_COSMO_Area_square_ang	247.89
PM7_COSMO_Volue_cubic_ang	263.69
PM7_Electron_Affinity_ev	0.427
PM7_Ionization_Energy_ev	10.147
PM7_Energy_Gap_ev	9.72
PM7_Global_Hardness_ev	4.86
PM7_Global_Softness_ev	0.205761316872428
PM7_Chemical_Potential_ev	-5.287
PM7_Electronigativity_ev	5.287
PM7_Back_Donation_Energy_ev	-1.215
PM7_Electrophilicity_ev	2.8757581275720163
OPENEYE_Name	[(3~{S},4~{R},5~{R})-3,4,5,6-tetrahydroxy-2-oxo-hexyl] dihydrogen phosphate
SMILES	C(=O)(COP(=O)(O)O)C(C(C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@@H](C(=O)COP(=O)(O)O)O)O)O
InChI	1/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C6H13O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3,5-8,10-11H,1-2H2,(H2,12,13,14)/t3-,5-,6-/m1/s1
AuxInfo	1/1/N:3,2,5,1,6,4,9,11,7,12,10,8,13,14,15,16/E:(12,13,14)/F:3,2,5,1,6,4,9,11,7,12,10,13,14,8,15,16/E:(12,13)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:s1;;s1;s3;s4s5;d1;;s3;s4;s5;s6;;;s2;d8s13s14s15;s2;s2;s3;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;/rC:;-.5,-.866,0;-2,3.4641,0;-.5,.866,0;-1.5,2.5981,0;-1,1.7321,0;1,0,0;-2,-3.4641,0;-2.5,4.3301,0;.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;-.067,-1.116,0;-.933,-.616,0;-2.433,3.2141,0;-1.567,3.7141,0;-.933,.616,0;-1.933,2.3481,0;-.567,1.9821,0;-3,4.3301,0;.799,1.116,0;-.634,3.5981,0;-1.866,.7321,0;-2.799,-2.3481,0;-.201,-2.8481,0;
Duplicates	ChEBI218_s0;ChEBI18105;ChEBI38342;ChEBI39737;ChEBI170862;ChEBI194164
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI218_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI218_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000000000-0000000249/ChEBI218_s0.sdf