CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI27973 (7954)

Formula C₆H₁₃O₉P

MW 260.14

InChIKey UZYFNQCWJLIAKE-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 -3.57

logP -3.2602

PSA 174.56

MR 47.8753

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -456.96953

PM7_Total_Energy_ev -3748.76852

PM7_Electronic_Energy_ev -21076.92846

PM7_Dipole_Debye 2.41573

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.236

PM7_LUMO_Energy_ev -0.359

PM7_COSMO_Area_square_ang 239.49

PM7_COSMO_Volue_cubic_ang 261.61

PM7_Electron_Affinity_ev 0.359

PM7_Ionization_Energy_ev 10.236

PM7_Energy_Gap_ev 9.877

PM7_Global_Hardness_ev 4.9385

PM7_Global_Softness_ev 0.2024906348081401

PM7_Chemical_Potential_ev -5.2975

PM7_Electronigativity_ev 5.2975

PM7_Back_Donation_Energy_ev -1.234625

PM7_Electrophilicity_ev 2.841298597752354

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

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

Canonical_SMILES OC[C@H](C(=O)[C@@H]([C@@H](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/h3-4,6-9,11H,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/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/t3-,4-,6-/m1/s1

AuxInfo 1/1/N:2,3,4,6,1,5,9,10,12,7,11,8,13,14,15,16/E:(12,13,14)/F:2,3,4,6,1,5,9,10,12,7,11,13,14,8,15,16/E:(12,13)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:;;s1s2;s1;s3s5;d1;;s2;s4;s5;s6;;;s3;d8s13s14s15;s2;s2;s3;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-3,5.1962,0;-1.5,-2.5981,0;.366,-1.366,0;.366,1.366,0;-1.866,1.2321,0;-3.366,3.8301,0;-1.634,4.8301,0;-2,3.4641,0;-2.5,4.3301,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,-.616,0;-.933,.616,0;-.567,1.9821,0;-1.25,-3.0311,0;.799,-1.116,0;.799,1.116,0;-2.299,1.4821,0;-3.799,4.0801,0;-1.201,4.5801,0;

Duplicates ChEBI27973

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27973.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27973.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27973.sdf

Formula	C₆H₁₃O₉P
MW	260.14
InChIKey	UZYFNQCWJLIAKE-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	-3.57
logP	-3.2602
PSA	174.56
MR	47.8753
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-456.96953
PM7_Total_Energy_ev	-3748.76852
PM7_Electronic_Energy_ev	-21076.92846
PM7_Dipole_Debye	2.41573
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.236
PM7_LUMO_Energy_ev	-0.359
PM7_COSMO_Area_square_ang	239.49
PM7_COSMO_Volue_cubic_ang	261.61
PM7_Electron_Affinity_ev	0.359
PM7_Ionization_Energy_ev	10.236
PM7_Energy_Gap_ev	9.877
PM7_Global_Hardness_ev	4.9385
PM7_Global_Softness_ev	0.2024906348081401
PM7_Chemical_Potential_ev	-5.2975
PM7_Electronigativity_ev	5.2975
PM7_Back_Donation_Energy_ev	-1.234625
PM7_Electrophilicity_ev	2.841298597752354
OPENEYE_Name	[(2~{R},3~{R},5~{R})-2,3,5,6-tetrahydroxy-4-oxo-hexyl] dihydrogen phosphate
SMILES	C(=O)(C(CO)O)C(C(COP(=O)(O)O)O)O
Canonical_SMILES	OC[C@H](C(=O)[C@@H]([C@@H](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/h3-4,6-9,11H,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/h3-4,6-9,11H,1-2H2,(H2,12,13,14)/t3-,4-,6-/m1/s1
AuxInfo	1/1/N:2,3,4,6,1,5,9,10,12,7,11,8,13,14,15,16/E:(12,13,14)/F:2,3,4,6,1,5,9,10,12,7,11,13,14,8,15,16/E:(12,13)/rA:29cCCCCCCOOOOOOOOOPHHHHHHHHHHHHH/rB:;;s1s2;s1;s3s5;d1;;s2;s4;s5;s6;;;s3;d8s13s14s15;s2;s2;s3;s3;s4;s5;s6;s9;s10;s11;s12;s13;s14;/rC:;-1,-1.7321,0;-1.5,2.5981,0;-.5,-.866,0;-.5,.866,0;-1,1.7321,0;1,0,0;-3,5.1962,0;-1.5,-2.5981,0;.366,-1.366,0;.366,1.366,0;-1.866,1.2321,0;-3.366,3.8301,0;-1.634,4.8301,0;-2,3.4641,0;-2.5,4.3301,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,-.616,0;-.933,.616,0;-.567,1.9821,0;-1.25,-3.0311,0;.799,-1.116,0;.799,1.116,0;-2.299,1.4821,0;-3.799,4.0801,0;-1.201,4.5801,0;
Duplicates	ChEBI27973
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27973.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27973.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000027750-0000027999/ChEBI27973.sdf