CompChem-Database: compound details

CompChem-Database: details for selected entry

DB01923_t0 (2159)

Formula C₅H₁₁O₈P

MW 230.11

InChIKey FNZLKVNUWIIPSJ-PZWAIHAUNA-N

Entry_Date 2023-09-01

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 -411.45962

PM7_Total_Energy_ev -3303.71427

PM7_Electronic_Energy_ev -16686.83408

PM7_Dipole_Debye 4.05311

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.407

PM7_LUMO_Energy_ev -0.797

PM7_COSMO_Area_square_ang 222.23

PM7_COSMO_Volue_cubic_ang 233.42

PM7_Electron_Affinity_ev 0.797

PM7_Ionization_Energy_ev 10.407

PM7_Energy_Gap_ev 9.61

PM7_Global_Hardness_ev 4.805

PM7_Global_Softness_ev 0.2081165452653486

PM7_Chemical_Potential_ev -5.602

PM7_Electronigativity_ev 5.602

PM7_Back_Donation_Energy_ev -1.20125

PM7_Electrophilicity_ev 3.2655987513007285

OPENEYE_Name [(2~{S},3~{R})-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-/m0/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 DB01923_t0;DB04034_t0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01923_t0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01923_t0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01923_t0.sdf

Formula	C₅H₁₁O₈P
MW	230.11
InChIKey	FNZLKVNUWIIPSJ-PZWAIHAUNA-N
Entry_Date	2023-09-01
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	-411.45962
PM7_Total_Energy_ev	-3303.71427
PM7_Electronic_Energy_ev	-16686.83408
PM7_Dipole_Debye	4.05311
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.407
PM7_LUMO_Energy_ev	-0.797
PM7_COSMO_Area_square_ang	222.23
PM7_COSMO_Volue_cubic_ang	233.42
PM7_Electron_Affinity_ev	0.797
PM7_Ionization_Energy_ev	10.407
PM7_Energy_Gap_ev	9.61
PM7_Global_Hardness_ev	4.805
PM7_Global_Softness_ev	0.2081165452653486
PM7_Chemical_Potential_ev	-5.602
PM7_Electronigativity_ev	5.602
PM7_Back_Donation_Energy_ev	-1.20125
PM7_Electrophilicity_ev	3.2655987513007285
OPENEYE_Name	[(2~{S},3~{R})-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-/m0/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	DB01923_t0;DB04034_t0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01923_t0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01923_t0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000001750-0000001999/DB01923_t0.sdf