CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16925 (6001)

Formula C₆H₁₁O₉P

MW 258.12

InChIKey OLUPOJQIFXQXIT-URJZLDIWNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 27

Number_Heavy_Atoms 16

Number_Rings 0

Number_Bonds 26

Rotat_Bonds 12

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 9

HB_Donor 5

HB_Acceptor 8

OpenEye_HB_Donors 5

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 5

Lipinski_HB_Acceptors 9

Lipinski_Violations 0

XLogP3 0

XLogP -3.24

logP -2.1387

PSA 171.4

MR 47.3235

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -458.21728

PM7_Total_Energy_ev -3722.27702

PM7_Electronic_Energy_ev -19962.91795

PM7_Dipole_Debye 5.66059

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.099

PM7_LUMO_Energy_ev -0.401

PM7_COSMO_Area_square_ang 241.2

PM7_COSMO_Volue_cubic_ang 257.23

PM7_Electron_Affinity_ev 0.401

PM7_Ionization_Energy_ev 10.099

PM7_Energy_Gap_ev 9.698

PM7_Global_Hardness_ev 4.849

PM7_Global_Softness_ev 0.20622808826562178

PM7_Chemical_Potential_ev -5.25

PM7_Electronigativity_ev 5.25

PM7_Back_Donation_Energy_ev -1.21225

PM7_Electrophilicity_ev 2.8420808414106

OPENEYE_Name (3~{R},4~{S})-3,4-dihydroxy-5-oxo-6-phosphonooxy-hexanoic acid

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

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

InChI 1/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/f/h9,12-13H

InChI_3D 1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,6+/m1/s1

AuxInfo 1/1/N:4,3,6,1,2,5,12,7,8,10,11,9,13,14,15,16/E:(9,10)(12,13,14)/F:4,3,6,1,2,5,12,7,10,8,11,13,14,9,15,16/E:(12,13)/rA:27cCCCCCCOOOOOOOOOPHHHHHHHHHHH/rB:;s1;s2;s1;s4s5;d1;d2;;s2;s5;s6;;;s3;d9s13s14s15;s3;s3;s4;s4;s5;s6;s10;s11;s12;s13;s14;/rC:;-2,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-3,3.4641,0;-2,-3.4641,0;-1.5,4.3301,0;.366,1.366,0;-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;-1.933,2.3481,0;-1.067,2.8481,0;-.933,.616,0;-.567,1.9821,0;-1.75,4.7631,0;.799,1.116,0;-2.299,1.4821,0;-2.799,-2.3481,0;-.201,-2.8481,0;

Duplicates ChEBI16925

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16925.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16925.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16925.sdf

Formula	C₆H₁₁O₉P
MW	258.12
InChIKey	OLUPOJQIFXQXIT-URJZLDIWNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	27
Number_Heavy_Atoms	16
Number_Rings	0
Number_Bonds	26
Rotat_Bonds	12
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	9
HB_Donor	5
HB_Acceptor	8
OpenEye_HB_Donors	5
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	5
Lipinski_HB_Acceptors	9
Lipinski_Violations	0
XLogP3	0
XLogP	-3.24
logP	-2.1387
PSA	171.4
MR	47.3235
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-458.21728
PM7_Total_Energy_ev	-3722.27702
PM7_Electronic_Energy_ev	-19962.91795
PM7_Dipole_Debye	5.66059
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.099
PM7_LUMO_Energy_ev	-0.401
PM7_COSMO_Area_square_ang	241.2
PM7_COSMO_Volue_cubic_ang	257.23
PM7_Electron_Affinity_ev	0.401
PM7_Ionization_Energy_ev	10.099
PM7_Energy_Gap_ev	9.698
PM7_Global_Hardness_ev	4.849
PM7_Global_Softness_ev	0.20622808826562178
PM7_Chemical_Potential_ev	-5.25
PM7_Electronigativity_ev	5.25
PM7_Back_Donation_Energy_ev	-1.21225
PM7_Electrophilicity_ev	2.8420808414106
OPENEYE_Name	(3~{R},4~{S})-3,4-dihydroxy-5-oxo-6-phosphonooxy-hexanoic acid
SMILES	C(=O)(COP(=O)(O)O)C(C(CC(=O)O)O)O
Canonical_SMILES	OC(=O)C[C@H]([C@@H](C(=O)COP(=O)(O)O)O)O
InChI	1/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/f/h9,12-13H
InChI_3D	1S/C6H11O9P/c7-3(1-5(9)10)6(11)4(8)2-15-16(12,13)14/h3,6-7,11H,1-2H2,(H,9,10)(H2,12,13,14)/t3-,6+/m1/s1
AuxInfo	1/1/N:4,3,6,1,2,5,12,7,8,10,11,9,13,14,15,16/E:(9,10)(12,13,14)/F:4,3,6,1,2,5,12,7,10,8,11,13,14,9,15,16/E:(12,13)/rA:27cCCCCCCOOOOOOOOOPHHHHHHHHHHH/rB:;s1;s2;s1;s4s5;d1;d2;;s2;s5;s6;;;s3;d9s13s14s15;s3;s3;s4;s4;s5;s6;s10;s11;s12;s13;s14;/rC:;-2,3.4641,0;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-3,3.4641,0;-2,-3.4641,0;-1.5,4.3301,0;.366,1.366,0;-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;-1.933,2.3481,0;-1.067,2.8481,0;-.933,.616,0;-.567,1.9821,0;-1.75,4.7631,0;.799,1.116,0;-2.299,1.4821,0;-2.799,-2.3481,0;-.201,-2.8481,0;
Duplicates	ChEBI16925
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16925.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16925.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016750-0000016999/ChEBI16925.sdf