CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI195195 (108379)

Formula C₅H₇O₆P

MW 194.08

InChIKey XGGCBXHNTNZKEL-YQYNRINVNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 21

Number_Heavy_Atoms 12

Number_Rings 0

Number_Bonds 20

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -2.63

logP -0.7883

PSA 113.87

MR 39.1089

ABS 0.56

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -278.03683

PM7_Total_Energy_ev -2657.64931

PM7_Electronic_Energy_ev -11698.33797

PM7_Dipole_Debye 13.39169

PM7_Point_Group C1

PM7_HOMO_Energy_ev 0.065

PM7_LUMO_Energy_ev 5.465

PM7_COSMO_Area_square_ang 197.34

PM7_COSMO_Volue_cubic_ang 200.5

PM7_Electron_Affinity_ev -5.465

PM7_Ionization_Energy_ev -0.065

PM7_Energy_Gap_ev 5.4

PM7_Global_Hardness_ev 2.7

PM7_Global_Softness_ev 0.37037037037037035

PM7_Chemical_Potential_ev 2.765

PM7_Electronigativity_ev -2.765

PM7_Back_Donation_Energy_ev -0.675

PM7_Electrophilicity_ev 1.4157824074074075

OPENEYE_Name [(~{E},2~{S})-2-hydroxy-5-oxo-pent-3-enyl] phosphate

SMILES C(=CC(COP(=O)([O-])[O-])O)C=O

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

InChI 1/C5H9O6P/c6-3-1-2-5(7)4-11-12(8,9)10/h1-3,5,7H,4H2,(H2,8,9,10)/p-2/fC5H7O6P/q-2

InChI_3D 1S/C5H9O6P/c6-3-1-2-5(7)4-11-12(8,9)10/h1-3,5,7H,4H2,(H2,8,9,10)/b2-1+/t5-/m0/s1

AuxInfo 1/1/N:1,2,3,4,5,8,10,6,7,9,11,12/E:(8,9,10)/F:m/E:m/rA:19cCCCCCO-O-OOOOPHHHHHHH/rB:w1;s1;;s2s4;;;d3;;s5;s4;s6s7d9s11;s1;s2;s3;s4;s4;s5;s10;/rC:;-.5,-.866,0;-.5,.866,0;.5,-2.5981,0;0,-1.7321,0;2,-5.1962,0;2.366,-3.8301,0;-1.5,.866,0;.634,-4.8301,0;-.866,-2.2321,0;1,-3.4641,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.067,-2.8481,0;.933,-2.3481,0;.433,-1.4821,0;-1.299,-1.9821,0;

Duplicates ChEBI195195

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195195.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195195.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195195.sdf

Formula	C₅H₇O₆P
MW	194.08
InChIKey	XGGCBXHNTNZKEL-YQYNRINVNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	21
Number_Heavy_Atoms	12
Number_Rings	0
Number_Bonds	20
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-2.63
logP	-0.7883
PSA	113.87
MR	39.1089
ABS	0.56
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-278.03683
PM7_Total_Energy_ev	-2657.64931
PM7_Electronic_Energy_ev	-11698.33797
PM7_Dipole_Debye	13.39169
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	0.065
PM7_LUMO_Energy_ev	5.465
PM7_COSMO_Area_square_ang	197.34
PM7_COSMO_Volue_cubic_ang	200.5
PM7_Electron_Affinity_ev	-5.465
PM7_Ionization_Energy_ev	-0.065
PM7_Energy_Gap_ev	5.4
PM7_Global_Hardness_ev	2.7
PM7_Global_Softness_ev	0.37037037037037035
PM7_Chemical_Potential_ev	2.765
PM7_Electronigativity_ev	-2.765
PM7_Back_Donation_Energy_ev	-0.675
PM7_Electrophilicity_ev	1.4157824074074075
OPENEYE_Name	[(~{E},2~{S})-2-hydroxy-5-oxo-pent-3-enyl] phosphate
SMILES	C(=CC(COP(=O)([O-])[O-])O)C=O
Canonical_SMILES	O=C/C=C/[C@@H](COP(=O)(O)O)O
InChI	1/C5H9O6P/c6-3-1-2-5(7)4-11-12(8,9)10/h1-3,5,7H,4H2,(H2,8,9,10)/p-2/fC5H7O6P/q-2
InChI_3D	1S/C5H9O6P/c6-3-1-2-5(7)4-11-12(8,9)10/h1-3,5,7H,4H2,(H2,8,9,10)/b2-1+/t5-/m0/s1
AuxInfo	1/1/N:1,2,3,4,5,8,10,6,7,9,11,12/E:(8,9,10)/F:m/E:m/rA:19cCCCCCO-O-OOOOPHHHHHHH/rB:w1;s1;;s2s4;;;d3;;s5;s4;s6s7d9s11;s1;s2;s3;s4;s4;s5;s10;/rC:;-.5,-.866,0;-.5,.866,0;.5,-2.5981,0;0,-1.7321,0;2,-5.1962,0;2.366,-3.8301,0;-1.5,.866,0;.634,-4.8301,0;-.866,-2.2321,0;1,-3.4641,0;1.5,-4.3301,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.067,-2.8481,0;.933,-2.3481,0;.433,-1.4821,0;-1.299,-1.9821,0;
Duplicates	ChEBI195195
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195195.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195195.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000195000-0000195249/ChEBI195195.sdf