CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16588 (5751)

Formula C₆H₁₃O₉P

MW 260.14

InChIKey RIOZVCDMYGAYCJ-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 -3.09

logP -3.2602

PSA 174.56

MR 47.9133

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -452.30893

PM7_Total_Energy_ev -3748.57031

PM7_Electronic_Energy_ev -21227.93424

PM7_Dipole_Debye 5.0324

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.18

PM7_LUMO_Energy_ev -0.365

PM7_COSMO_Area_square_ang 238.67

PM7_COSMO_Volue_cubic_ang 262.67

PM7_Electron_Affinity_ev 0.365

PM7_Ionization_Energy_ev 10.18

PM7_Energy_Gap_ev 9.815

PM7_Global_Hardness_ev 4.9075

PM7_Global_Softness_ev 0.20376974019358127

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -1.226875

PM7_Electrophilicity_ev 2.832323611818645

OPENEYE_Name [(2~{R},3~{R},4~{R})-2-formyl-2,3,4,5-tetrahydroxy-pentyl] dihydrogen phosphate

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

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

InChI 1/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/f/h12-13H

InChI_3D 1S/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/t4-,5-,6-/m1/s1

AuxInfo 1/1/N:2,1,3,4,5,6,9,7,10,11,12,8,13,14,15,16/E:(12,13,14)/F:2,1,3,4,5,6,9,7,10,11,12,13,14,8,15,16/E:(12,13)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:;;s2;s4;s1s3s5;d1;;s2;s4;s5;s6;;;s3;d8s13s14s15;s1;s2;s2;s3;s3;s4;s5;s9;s10;s11;s12;s13;s14;/rC:;-3.0981,.634,0;.366,-1.366,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;2.9641,-2.866,0;-3.9641,1.134,0;-1.7321,1,0;-1.866,-1.2321,0;-1,-1.7321,0;1.5981,-3.2321,0;2.5981,-1.5,0;1.2321,-1.866,0;2.0981,-2.366,0;-.25,.433,0;-3.3481,.201,0;-2.8481,1.067,0;.616,-.933,0;.116,-1.799,0;-2.4821,-.299,0;-1.116,.067,0;-4.3971,.884,0;-1.9821,1.433,0;-2.366,-1.2321,0;-.75,-2.1651,0;1.8481,-3.6651,0;2.3481,-1.067,0;

Duplicates ChEBI16588

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16588.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16588.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16588.sdf

Formula	C₆H₁₃O₉P
MW	260.14
InChIKey	RIOZVCDMYGAYCJ-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	-3.09
logP	-3.2602
PSA	174.56
MR	47.9133
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-452.30893
PM7_Total_Energy_ev	-3748.57031
PM7_Electronic_Energy_ev	-21227.93424
PM7_Dipole_Debye	5.0324
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.18
PM7_LUMO_Energy_ev	-0.365
PM7_COSMO_Area_square_ang	238.67
PM7_COSMO_Volue_cubic_ang	262.67
PM7_Electron_Affinity_ev	0.365
PM7_Ionization_Energy_ev	10.18
PM7_Energy_Gap_ev	9.815
PM7_Global_Hardness_ev	4.9075
PM7_Global_Softness_ev	0.20376974019358127
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-1.226875
PM7_Electrophilicity_ev	2.832323611818645
OPENEYE_Name	[(2~{R},3~{R},4~{R})-2-formyl-2,3,4,5-tetrahydroxy-pentyl] dihydrogen phosphate
SMILES	C(=O)C(COP(=O)(O)O)(C(C(CO)O)O)O
Canonical_SMILES	OC[C@H]([C@H]([C@](COP(=O)(O)O)(C=O)O)O)O
InChI	1/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/f/h12-13H
InChI_3D	1S/C6H13O9P/c7-1-4(9)5(10)6(11,2-8)3-15-16(12,13)14/h2,4-5,7,9-11H,1,3H2,(H2,12,13,14)/t4-,5-,6-/m1/s1
AuxInfo	1/1/N:2,1,3,4,5,6,9,7,10,11,12,8,13,14,15,16/E:(12,13,14)/F:2,1,3,4,5,6,9,7,10,11,12,13,14,8,15,16/E:(12,13)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:;;s2;s4;s1s3s5;d1;;s2;s4;s5;s6;;;s3;d8s13s14s15;s1;s2;s2;s3;s3;s4;s5;s9;s10;s11;s12;s13;s14;/rC:;-3.0981,.634,0;.366,-1.366,0;-2.2321,.134,0;-1.366,-.366,0;-.5,-.866,0;1,0,0;2.9641,-2.866,0;-3.9641,1.134,0;-1.7321,1,0;-1.866,-1.2321,0;-1,-1.7321,0;1.5981,-3.2321,0;2.5981,-1.5,0;1.2321,-1.866,0;2.0981,-2.366,0;-.25,.433,0;-3.3481,.201,0;-2.8481,1.067,0;.616,-.933,0;.116,-1.799,0;-2.4821,-.299,0;-1.116,.067,0;-4.3971,.884,0;-1.9821,1.433,0;-2.366,-1.2321,0;-.75,-2.1651,0;1.8481,-3.6651,0;2.3481,-1.067,0;
Duplicates	ChEBI16588
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16588.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16588.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016500-0000016749/ChEBI16588.sdf