CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192404 (106025)

Formula C₆H₈O₆P

MW 207.1

InChIKey LBHRVXNJFHUZKK-FDFHPNLYNA-K

Entry_Date 2023-11-01

Net_Charge -3

Number_Atoms 24

Number_Heavy_Atoms 13

Number_Rings 0

Number_Bonds 23

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 0

ONatoms 6

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 0

XLogP3 0

XLogP -0.81

logP 0.8643

PSA 113.87

MR 44.3259

ABS 0.56

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -195.39273

PM7_Total_Energy_ev -2790.49043

PM7_Electronic_Energy_ev -12925.16126

PM7_Dipole_Debye 13.3656

PM7_Point_Group C1

PM7_HOMO_Energy_ev 3.025

PM7_LUMO_Energy_ev 11.746

PM7_COSMO_Area_square_ang 217.6

PM7_COSMO_Volue_cubic_ang 222.28

PM7_Electron_Affinity_ev -11.746

PM7_Ionization_Energy_ev -3.025

PM7_Energy_Gap_ev 8.721

PM7_Global_Hardness_ev 4.3605

PM7_Global_Softness_ev 0.2293314986813439

PM7_Chemical_Potential_ev 7.3855

PM7_Electronigativity_ev -7.3855

PM7_Back_Donation_Energy_ev -1.090125

PM7_Electrophilicity_ev 6.254513272560486

OPENEYE_Name (~{E})-2-phosphonatooxyhex-2-enoate

SMILES C(=C(C(=O)[O-])OP(=O)([O-])[O-])CCC

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

InChI 1/C6H11O6P/c1-2-3-4-5(6(7)8)12-13(9,10)11/h4H,2-3H2,1H3,(H,7,8)(H2,9,10,11)/p-3/fC6H8O6P/q-3

InChI_3D 1S/C6H11O6P/c1-2-3-4-5(6(7)8)12-13(9,10)11/h4H,2-3H2,1H3,(H,7,8)(H2,9,10,11)/b5-4+

AuxInfo 1/1/N:4,6,5,1,2,3,7,10,8,9,11,12,13/E:(7,8)(9,10,11)/F:m/E:m/rA:21nCCCCCCO-O-O-OOOPHHHHHHHH/rB:w1;s2;;s1;s4s5;s3;;;d3;;s2;s8s9d11s12;s1;s4;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-1.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;-2,0,0;2,-1.7321,0;1,-2.7321,0;-2,-1.7321,0;1,-.7321,0;0,-1.7321,0;1,-1.7321,0;.5,0,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;

Duplicates ChEBI192404

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192404.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192404.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192404.sdf

Formula	C₆H₈O₆P
MW	207.1
InChIKey	LBHRVXNJFHUZKK-FDFHPNLYNA-K
Entry_Date	2023-11-01
Net_Charge	-3
Number_Atoms	24
Number_Heavy_Atoms	13
Number_Rings	0
Number_Bonds	23
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	0
ONatoms	6
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	0
XLogP3	0
XLogP	-0.81
logP	0.8643
PSA	113.87
MR	44.3259
ABS	0.56
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-195.39273
PM7_Total_Energy_ev	-2790.49043
PM7_Electronic_Energy_ev	-12925.16126
PM7_Dipole_Debye	13.3656
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	3.025
PM7_LUMO_Energy_ev	11.746
PM7_COSMO_Area_square_ang	217.6
PM7_COSMO_Volue_cubic_ang	222.28
PM7_Electron_Affinity_ev	-11.746
PM7_Ionization_Energy_ev	-3.025
PM7_Energy_Gap_ev	8.721
PM7_Global_Hardness_ev	4.3605
PM7_Global_Softness_ev	0.2293314986813439
PM7_Chemical_Potential_ev	7.3855
PM7_Electronigativity_ev	-7.3855
PM7_Back_Donation_Energy_ev	-1.090125
PM7_Electrophilicity_ev	6.254513272560486
OPENEYE_Name	(~{E})-2-phosphonatooxyhex-2-enoate
SMILES	C(=C(C(=O)[O-])OP(=O)([O-])[O-])CCC
Canonical_SMILES	CCC/C=C(C(=O)O)/OP(=O)(O)O
InChI	1/C6H11O6P/c1-2-3-4-5(6(7)8)12-13(9,10)11/h4H,2-3H2,1H3,(H,7,8)(H2,9,10,11)/p-3/fC6H8O6P/q-3
InChI_3D	1S/C6H11O6P/c1-2-3-4-5(6(7)8)12-13(9,10)11/h4H,2-3H2,1H3,(H,7,8)(H2,9,10,11)/b5-4+
AuxInfo	1/1/N:4,6,5,1,2,3,7,10,8,9,11,12,13/E:(7,8)(9,10,11)/F:m/E:m/rA:21nCCCCCCO-O-O-OOOPHHHHHHHH/rB:w1;s2;;s1;s4s5;s3;;;d3;;s2;s8s9d11s12;s1;s4;s4;s4;s5;s5;s6;s6;/rC:;-.5,-.866,0;-1.5,-.866,0;-1.5,2.5981,0;-.5,.866,0;-1,1.7321,0;-2,0,0;2,-1.7321,0;1,-2.7321,0;-2,-1.7321,0;1,-.7321,0;0,-1.7321,0;1,-1.7321,0;.5,0,0;-1.067,2.8481,0;-1.933,2.3481,0;-1.75,3.0311,0;-.067,1.116,0;-.933,.616,0;-1.433,1.4821,0;-.567,1.9821,0;
Duplicates	ChEBI192404
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192404.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192404.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192404.sdf