CompChem-Database: compound details

CompChem-Database: details for selected entry

DB02496 (2770)

Formula C₅H₁₁O₇P

MW 214.11

InChIKey AJPADPZSRRUGHI-XMBMESGPNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 9

Unbranched_Chain 2

Chiral_Centers 2

ONatoms 7

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 7

Lipinski_Violations 0

XLogP3 0

XLogP -2.15

logP -1.5935

PSA 134.1

MR 40.7447

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -375.91237

PM7_Total_Energy_ev -3008.68491

PM7_Electronic_Energy_ev -14858.47626

PM7_Dipole_Debye 4.38645

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.197

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 214.22

PM7_COSMO_Volue_cubic_ang 224.05

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 10.197

PM7_Energy_Gap_ev 9.514

PM7_Global_Hardness_ev 4.757

PM7_Global_Softness_ev 0.21021652301870927

PM7_Chemical_Potential_ev -5.44

PM7_Electronigativity_ev 5.44

PM7_Back_Donation_Energy_ev -1.18925

PM7_Electrophilicity_ev 3.1105318478032373

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

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

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

InChI 1/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/f/h9-10H

InChI_3D 1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1

AuxInfo 1/1/N:2,3,1,5,4,6,9,8,7,10,11,12,13/E:(9,10,11)/F:2,3,1,5,4,6,9,8,10,11,7,12,13/E:(9,10)/rA:24cCCCCCOOOOOOOPHHHHHHHHHHH/rB:s1;;s1;s3s4;d1;;s4;s5;;;s3;d7s10s11s12;s2;s2;s2;s3;s3;s4;s5;s8;s9;s10;s11;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-3,5.1962,0;.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;-.75,-1.299,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,.616,0;-.567,1.9821,0;.799,1.116,0;-2.299,1.4821,0;-3.799,4.0801,0;-1.201,4.5801,0;

Duplicates DB02496

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02496.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02496.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02496.sdf

Formula	C₅H₁₁O₇P
MW	214.11
InChIKey	AJPADPZSRRUGHI-XMBMESGPNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	9
Unbranched_Chain	2
Chiral_Centers	2
ONatoms	7
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	7
Lipinski_Violations	0
XLogP3	0
XLogP	-2.15
logP	-1.5935
PSA	134.1
MR	40.7447
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-375.91237
PM7_Total_Energy_ev	-3008.68491
PM7_Electronic_Energy_ev	-14858.47626
PM7_Dipole_Debye	4.38645
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.197
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	214.22
PM7_COSMO_Volue_cubic_ang	224.05
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	10.197
PM7_Energy_Gap_ev	9.514
PM7_Global_Hardness_ev	4.757
PM7_Global_Softness_ev	0.21021652301870927
PM7_Chemical_Potential_ev	-5.44
PM7_Electronigativity_ev	5.44
PM7_Back_Donation_Energy_ev	-1.18925
PM7_Electrophilicity_ev	3.1105318478032373
OPENEYE_Name	[(2~{R},3~{S})-2,3-dihydroxy-4-oxo-pentyl] dihydrogen phosphate
SMILES	C(=O)(C)C(C(COP(=O)(O)O)O)O
Canonical_SMILES	O[C@@H]([C@@H](C(=O)C)O)COP(=O)(O)O
InChI	1/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/f/h9-10H
InChI_3D	1S/C5H11O7P/c1-3(6)5(8)4(7)2-12-13(9,10)11/h4-5,7-8H,2H2,1H3,(H2,9,10,11)/t4-,5-/m1/s1
AuxInfo	1/1/N:2,3,1,5,4,6,9,8,7,10,11,12,13/E:(9,10,11)/F:2,3,1,5,4,6,9,8,10,11,7,12,13/E:(9,10)/rA:24cCCCCCOOOOOOOPHHHHHHHHHHH/rB:s1;;s1;s3s4;d1;;s4;s5;;;s3;d7s10s11s12;s2;s2;s2;s3;s3;s4;s5;s8;s9;s10;s11;/rC:;-.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;1,0,0;-3,5.1962,0;.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;-.75,-1.299,0;-1.067,2.8481,0;-1.933,2.3481,0;-.933,.616,0;-.567,1.9821,0;.799,1.116,0;-2.299,1.4821,0;-3.799,4.0801,0;-1.201,4.5801,0;
Duplicates	DB02496
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02496.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02496.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000002250-0000002499/DB02496.sdf