CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI16332_t0 (5565)

Formula C₅H₁₁O₈P

MW 230.11

InChIKey FNZLKVNUWIIPSJ-PZWAIHAUNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 25

Number_Heavy_Atoms 14

Number_Rings 0

Number_Bonds 24

Rotat_Bonds 11

Unbranched_Chain 2

Chiral_Centers 2

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 -2.94

logP -2.6211

PSA 154.33

MR 41.9065

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -411.72072

PM7_Total_Energy_ev -3303.56984

PM7_Electronic_Energy_ev -16817.36954

PM7_Dipole_Debye 3.10978

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.118

PM7_LUMO_Energy_ev -0.7

PM7_COSMO_Area_square_ang 219.63

PM7_COSMO_Volue_cubic_ang 228.95

PM7_Electron_Affinity_ev 0.7

PM7_Ionization_Energy_ev 10.118

PM7_Energy_Gap_ev 9.418

PM7_Global_Hardness_ev 4.709

PM7_Global_Softness_ev 0.21235931195582927

PM7_Chemical_Potential_ev -5.409

PM7_Electronigativity_ev 5.409

PM7_Back_Donation_Energy_ev -1.17725

PM7_Electrophilicity_ev 3.1065280314291783

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

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

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

InChI 1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/f/h10-11H

InChI_3D 1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1

AuxInfo 1/1/N:2,3,1,5,4,8,6,10,9,7,11,12,13,14/E:(10,11,12)/F:2,3,1,5,4,8,6,10,9,11,12,7,13,14/E:(10,11)/rA:25cCCCCCOOOOOOOOPHHHHHHHHHHH/rB:s1;;s1;s3s4;d1;;s2;s4;s5;;;s3;d7s11s12s13;s2;s2;s3;s3;s4;s5;s8;s9;s10;s11;s12;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-3,5.1962,0;-1,-1.7321,0;.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;-.067,-1.116,0;-.933,-.616,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,.616,0;-.567,1.9821,0;-.75,-2.1651,0;.799,1.116,0;-2.299,1.4821,0;-3.799,4.0801,0;-1.201,4.5801,0;

Duplicates ChEBI16332_t0;ChEBI16593_t0;ChEBI17363_t0;ChEBI17666_t0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16332_t0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16332_t0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16332_t0.sdf

Formula	C₅H₁₁O₈P
MW	230.11
InChIKey	FNZLKVNUWIIPSJ-PZWAIHAUNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	25
Number_Heavy_Atoms	14
Number_Rings	0
Number_Bonds	24
Rotat_Bonds	11
Unbranched_Chain	2
Chiral_Centers	2
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	-2.94
logP	-2.6211
PSA	154.33
MR	41.9065
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-411.72072
PM7_Total_Energy_ev	-3303.56984
PM7_Electronic_Energy_ev	-16817.36954
PM7_Dipole_Debye	3.10978
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.118
PM7_LUMO_Energy_ev	-0.7
PM7_COSMO_Area_square_ang	219.63
PM7_COSMO_Volue_cubic_ang	228.95
PM7_Electron_Affinity_ev	0.7
PM7_Ionization_Energy_ev	10.118
PM7_Energy_Gap_ev	9.418
PM7_Global_Hardness_ev	4.709
PM7_Global_Softness_ev	0.21235931195582927
PM7_Chemical_Potential_ev	-5.409
PM7_Electronigativity_ev	5.409
PM7_Back_Donation_Energy_ev	-1.17725
PM7_Electrophilicity_ev	3.1065280314291783
OPENEYE_Name	[(2~{R},3~{S})-2,3,5-trihydroxy-4-oxo-pentyl] dihydrogen phosphate
SMILES	C(=O)(CO)C(C(COP(=O)(O)O)O)O
Canonical_SMILES	OCC(=O)[C@H]([C@@H](COP(=O)(O)O)O)O
InChI	1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/f/h10-11H
InChI_3D	1S/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h4-6,8-9H,1-2H2,(H2,10,11,12)/t4-,5-/m1/s1
AuxInfo	1/1/N:2,3,1,5,4,8,6,10,9,7,11,12,13,14/E:(10,11,12)/F:2,3,1,5,4,8,6,10,9,11,12,7,13,14/E:(10,11)/rA:25cCCCCCOOOOOOOOPHHHHHHHHHHH/rB:s1;;s1;s3s4;d1;;s2;s4;s5;;;s3;d7s11s12s13;s2;s2;s3;s3;s4;s5;s8;s9;s10;s11;s12;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-3,5.1962,0;-1,-1.7321,0;.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;-.067,-1.116,0;-.933,-.616,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,.616,0;-.567,1.9821,0;-.75,-2.1651,0;.799,1.116,0;-2.299,1.4821,0;-3.799,4.0801,0;-1.201,4.5801,0;
Duplicates	ChEBI16332_t0;ChEBI16593_t0;ChEBI17363_t0;ChEBI17666_t0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16332_t0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16332_t0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000016250-0000016499/ChEBI16332_t0.sdf