CompChem-Database: compound details

CompChem-Database: details for selected entry

DB06881 (6207)

Formula C₆H₁₁O₆P

MW 210.12

InChIKey HEBDCWKDNSCZMW-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 8

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.65

logP 0.8643

PSA 113.87

MR 44.3259

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -312.78198

PM7_Total_Energy_ev -2835.54415

PM7_Electronic_Energy_ev -13400.55452

PM7_Dipole_Debye 3.46372

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.17

PM7_LUMO_Energy_ev -1.375

PM7_COSMO_Area_square_ang 229.86

PM7_COSMO_Volue_cubic_ang 226.6

PM7_Electron_Affinity_ev 1.375

PM7_Ionization_Energy_ev 9.17

PM7_Energy_Gap_ev 7.795

PM7_Global_Hardness_ev 3.8975

PM7_Global_Softness_ev 0.25657472738935216

PM7_Chemical_Potential_ev -5.2725

PM7_Electronigativity_ev 5.2725

PM7_Back_Donation_Energy_ev -0.974375

PM7_Electrophilicity_ev 3.566293296985247

OPENEYE_Name [(~{Z})-2-hydroxy-3-oxo-hex-1-enyl] dihydrogen phosphate

SMILES C(=C(C(=O)CCC)O)OP(=O)(O)O

Canonical_SMILES CCCC(=O)/C(=C/OP(=O)(O)O)/O

InChI 1/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/f/h9-10H

InChI_3D 1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-

AuxInfo 1/1/N:4,6,5,1,3,2,7,9,8,10,11,12,13/E:(9,10,11)/F:4,6,5,1,3,2,7,9,10,11,8,12,13/E:(9,10)/rA:24nCCCCCCOOOOOOPHHHHHHHHHHH/rB:w1;s2;;s3;s4s5;d3;;s2;;;s1;d8s10s11s12;s1;s4;s4;s4;s5;s5;s6;s6;s9;s10;s11;/rC:;-.5,-.866,0;-1.5,-.866,0;-3,1.7321,0;-2,0,0;-2.5,.866,0;-2,-1.7321,0;.5,2.5981,0;0,-1.7321,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;.5,0,0;-2.567,1.9821,0;-3.433,1.4821,0;-3.25,2.1651,0;-1.567,.25,0;-2.433,-.25,0;-2.933,.616,0;-2.067,1.116,0;-.25,-2.1651,0;1.299,1.4821,0;-1.299,1.9821,0;

Duplicates DB06881

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06881.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06881.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06881.sdf

Formula	C₆H₁₁O₆P
MW	210.12
InChIKey	HEBDCWKDNSCZMW-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	8
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.65
logP	0.8643
PSA	113.87
MR	44.3259
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-312.78198
PM7_Total_Energy_ev	-2835.54415
PM7_Electronic_Energy_ev	-13400.55452
PM7_Dipole_Debye	3.46372
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.17
PM7_LUMO_Energy_ev	-1.375
PM7_COSMO_Area_square_ang	229.86
PM7_COSMO_Volue_cubic_ang	226.6
PM7_Electron_Affinity_ev	1.375
PM7_Ionization_Energy_ev	9.17
PM7_Energy_Gap_ev	7.795
PM7_Global_Hardness_ev	3.8975
PM7_Global_Softness_ev	0.25657472738935216
PM7_Chemical_Potential_ev	-5.2725
PM7_Electronigativity_ev	5.2725
PM7_Back_Donation_Energy_ev	-0.974375
PM7_Electrophilicity_ev	3.566293296985247
OPENEYE_Name	[(~{Z})-2-hydroxy-3-oxo-hex-1-enyl] dihydrogen phosphate
SMILES	C(=C(C(=O)CCC)O)OP(=O)(O)O
Canonical_SMILES	CCCC(=O)/C(=C/OP(=O)(O)O)/O
InChI	1/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/f/h9-10H
InChI_3D	1S/C6H11O6P/c1-2-3-5(7)6(8)4-12-13(9,10)11/h4,8H,2-3H2,1H3,(H2,9,10,11)/b6-4-
AuxInfo	1/1/N:4,6,5,1,3,2,7,9,8,10,11,12,13/E:(9,10,11)/F:4,6,5,1,3,2,7,9,10,11,8,12,13/E:(9,10)/rA:24nCCCCCCOOOOOOPHHHHHHHHHHH/rB:w1;s2;;s3;s4s5;d3;;s2;;;s1;d8s10s11s12;s1;s4;s4;s4;s5;s5;s6;s6;s9;s10;s11;/rC:;-.5,-.866,0;-1.5,-.866,0;-3,1.7321,0;-2,0,0;-2.5,.866,0;-2,-1.7321,0;.5,2.5981,0;0,-1.7321,0;.866,1.2321,0;-.866,2.2321,0;-.5,.866,0;0,1.7321,0;.5,0,0;-2.567,1.9821,0;-3.433,1.4821,0;-3.25,2.1651,0;-1.567,.25,0;-2.433,-.25,0;-2.933,.616,0;-2.067,1.116,0;-.25,-2.1651,0;1.299,1.4821,0;-1.299,1.9821,0;
Duplicates	DB06881
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06881.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06881.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000006750-0000006999/DB06881.sdf