CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI28566 (8280)

Formula C₅H₁₁O₈P

MW 230.11

InChIKey NBOCCPQHBPGYCX-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 -408.13571

PM7_Total_Energy_ev -3303.5357

PM7_Electronic_Energy_ev -16862.72378

PM7_Dipole_Debye 5.91564

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.06

PM7_LUMO_Energy_ev -0.357

PM7_COSMO_Area_square_ang 219.95

PM7_COSMO_Volue_cubic_ang 231.67

PM7_Electron_Affinity_ev 0.357

PM7_Ionization_Energy_ev 10.06

PM7_Energy_Gap_ev 9.703

PM7_Global_Hardness_ev 4.8515

PM7_Global_Softness_ev 0.20612181799443471

PM7_Chemical_Potential_ev -5.2085

PM7_Electronigativity_ev 5.2085

PM7_Back_Donation_Energy_ev -1.212875

PM7_Electrophilicity_ev 2.795885009790786

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

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

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

InChI 1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,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/h3,5-7,9H,1-2H2,(H2,10,11,12)/t3-,5+/m0/s1

AuxInfo 1/1/N:3,2,5,1,4,8,10,6,9,7,11,12,13,14/E:(10,11,12)/F:3,2,5,1,4,8,10,6,9,11,12,7,13,14/E:(10,11)/rA:25cCCCCCOOOOOOOOPHHHHHHHHHHH/rB:s1;;s1;s3s4;d1;;s3;s4;s5;;;s2;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;-2,-3.4641,0;-2,3.4641,0;.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;-1.067,2.8481,0;-1.933,2.3481,0;-.933,.616,0;-.567,1.9821,0;-1.75,3.8971,0;.799,1.116,0;-2.299,1.4821,0;-2.799,-2.3481,0;-.201,-2.8481,0;

Duplicates ChEBI28566;ChEBI71687;ChEBI189017

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28566.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28566.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28566.sdf

Formula	C₅H₁₁O₈P
MW	230.11
InChIKey	NBOCCPQHBPGYCX-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	-408.13571
PM7_Total_Energy_ev	-3303.5357
PM7_Electronic_Energy_ev	-16862.72378
PM7_Dipole_Debye	5.91564
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.06
PM7_LUMO_Energy_ev	-0.357
PM7_COSMO_Area_square_ang	219.95
PM7_COSMO_Volue_cubic_ang	231.67
PM7_Electron_Affinity_ev	0.357
PM7_Ionization_Energy_ev	10.06
PM7_Energy_Gap_ev	9.703
PM7_Global_Hardness_ev	4.8515
PM7_Global_Softness_ev	0.20612181799443471
PM7_Chemical_Potential_ev	-5.2085
PM7_Electronigativity_ev	5.2085
PM7_Back_Donation_Energy_ev	-1.212875
PM7_Electrophilicity_ev	2.795885009790786
OPENEYE_Name	[(3~{R},4~{S})-3,4,5-trihydroxy-2-oxo-pentyl] dihydrogen phosphate
SMILES	C(=O)(COP(=O)(O)O)C(C(CO)O)O
Canonical_SMILES	OC[C@@H]([C@H](C(=O)COP(=O)(O)O)O)O
InChI	1/C5H11O8P/c6-1-3(7)5(9)4(8)2-13-14(10,11)12/h3,5-7,9H,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/h3,5-7,9H,1-2H2,(H2,10,11,12)/t3-,5+/m0/s1
AuxInfo	1/1/N:3,2,5,1,4,8,10,6,9,7,11,12,13,14/E:(10,11,12)/F:3,2,5,1,4,8,10,6,9,11,12,7,13,14/E:(10,11)/rA:25cCCCCCOOOOOOOOPHHHHHHHHHHH/rB:s1;;s1;s3s4;d1;;s3;s4;s5;;;s2;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;-2,-3.4641,0;-2,3.4641,0;.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;-1.067,2.8481,0;-1.933,2.3481,0;-.933,.616,0;-.567,1.9821,0;-1.75,3.8971,0;.799,1.116,0;-2.299,1.4821,0;-2.799,-2.3481,0;-.201,-2.8481,0;
Duplicates	ChEBI28566;ChEBI71687;ChEBI189017
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28566.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28566.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000028500-0000028749/ChEBI28566.sdf