CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193087 (106519)

Formula C₂₈H₄₇O₆P

MW 510.65

InChIKey LZZUUYIZXZJJAK-LGZFVUDKNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 84

Number_Heavy_Atoms 35

Number_Rings 0

Number_Bonds 83

Rotat_Bonds 22

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 3

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 1.9

logP 7.3454

PSA 106.03

MR 148.659

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -328.68884

PM7_Total_Energy_ev -6023.33516

PM7_Electronic_Energy_ev -62654.08395

PM7_Dipole_Debye 42.02687

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.032

PM7_LUMO_Energy_ev 4.56

PM7_COSMO_Area_square_ang 487.2

PM7_COSMO_Volue_cubic_ang 726.88

PM7_Electron_Affinity_ev -4.56

PM7_Ionization_Energy_ev 0.032

PM7_Energy_Gap_ev 4.592

PM7_Global_Hardness_ev 2.296

PM7_Global_Softness_ev 0.4355400696864111

PM7_Chemical_Potential_ev 2.264

PM7_Electronigativity_ev -2.264

PM7_Back_Donation_Energy_ev -0.574

PM7_Electrophilicity_ev 1.1162229965156794

OPENEYE_Name [(2~{S})-2-hydroxy-3-[(2~{E},6~{E},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoxy]propyl] phosphate

SMILES C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCOCC(COP(=O)([O-])[O-])O)C)C)C)C

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

InChI 1/C28H49O6P/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)17-10-18-27(6)19-20-33-21-28(29)22-34-35(30,31)32/h11,13,15,17,19,28-29H,7-10,12,14,16,18,20-22H2,1-6H3,(H2,30,31,32)/p-2/fC28H47O6P/q-2

InChI_3D 1S/C28H49O6P/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)17-10-18-27(6)19-20-33-21-28(29)22-34-35(30,31)32/h11,13,15,17,19,28-29H,7-10,12,14,16,18,20-22H2,1-6H3,(H2,30,31,32)/b24-13+,25-15+,26-17+,27-19+/t28-/m0/s1

AuxInfo 1/1/N:11,12,13,14,15,16,17,18,19,20,1,22,2,23,3,24,4,25,5,21,26,27,6,7,8,9,10,28,32,29,30,31,33,34,35/E:(1,2)(30,31,32)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;w2;w3;w4;w5;s6;s6;s7;s8;s9;s10;s1;s2;s3;s4;s5;s7s17;s8s18;s9s19;s10s20;;;s26s27;;;;s28;s21s26;s27;s29s30d31s34;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-5.5,12.9904,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-6,12.1244,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-7,12.1244,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,10.3923,0;-4.5,12.9904,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-5.5,11.2583,0;-2.5,12.9904,0;-.5,12.9904,0;-1.5,12.9904,0;2.5,12.9904,0;1.5,13.9904,0;1.5,11.9904,0;-1.5,11.9904,0;-3.5,12.9904,0;.5,12.9904,0;1.5,12.9904,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.0933,0;-5.75,13.4234,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-7,12.6244,0;-7,11.6244,0;-7.5,12.1244,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.5,12.4904,0;-4.5,13.4904,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,8.9103,0;-3.433,8.4103,0;-5.933,11.0083,0;-5.067,11.5083,0;-2.5,13.4904,0;-2.5,12.4904,0;-.5,12.4904,0;-.5,13.4904,0;-1.5,13.4904,0;-1.933,11.7404,0;

Duplicates ChEBI193087

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193087.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193087.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193087.sdf

Formula	C₂₈H₄₇O₆P
MW	510.65
InChIKey	LZZUUYIZXZJJAK-LGZFVUDKNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	84
Number_Heavy_Atoms	35
Number_Rings	0
Number_Bonds	83
Rotat_Bonds	22
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	3
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	1.9
logP	7.3454
PSA	106.03
MR	148.659
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-328.68884
PM7_Total_Energy_ev	-6023.33516
PM7_Electronic_Energy_ev	-62654.08395
PM7_Dipole_Debye	42.02687
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.032
PM7_LUMO_Energy_ev	4.56
PM7_COSMO_Area_square_ang	487.2
PM7_COSMO_Volue_cubic_ang	726.88
PM7_Electron_Affinity_ev	-4.56
PM7_Ionization_Energy_ev	0.032
PM7_Energy_Gap_ev	4.592
PM7_Global_Hardness_ev	2.296
PM7_Global_Softness_ev	0.4355400696864111
PM7_Chemical_Potential_ev	2.264
PM7_Electronigativity_ev	-2.264
PM7_Back_Donation_Energy_ev	-0.574
PM7_Electrophilicity_ev	1.1162229965156794
OPENEYE_Name	[(2~{S})-2-hydroxy-3-[(2~{E},6~{E},10~{E},14~{E})-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoxy]propyl] phosphate
SMILES	C(=C(C)C)CCC(=CCCC(=CCCC(=CCCC(=CCOCC(COP(=O)([O-])[O-])O)C)C)C)C
Canonical_SMILES	O[C@H](COP(=O)(O)O)COC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C
InChI	1/C28H49O6P/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)17-10-18-27(6)19-20-33-21-28(29)22-34-35(30,31)32/h11,13,15,17,19,28-29H,7-10,12,14,16,18,20-22H2,1-6H3,(H2,30,31,32)/p-2/fC28H47O6P/q-2
InChI_3D	1S/C28H49O6P/c1-23(2)11-7-12-24(3)13-8-14-25(4)15-9-16-26(5)17-10-18-27(6)19-20-33-21-28(29)22-34-35(30,31)32/h11,13,15,17,19,28-29H,7-10,12,14,16,18,20-22H2,1-6H3,(H2,30,31,32)/b24-13+,25-15+,26-17+,27-19+/t28-/m0/s1
AuxInfo	1/1/N:11,12,13,14,15,16,17,18,19,20,1,22,2,23,3,24,4,25,5,21,26,27,6,7,8,9,10,28,32,29,30,31,33,34,35/E:(1,2)(30,31,32)/F:m/E:m/rA:82cCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;d1;w2;w3;w4;w5;s6;s6;s7;s8;s9;s10;s1;s2;s3;s4;s5;s7s17;s8s18;s9s19;s10s20;;;s26s27;;;;s28;s21s26;s27;s29s30d31s34;s1;s2;s3;s4;s5;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s23;s24;s24;s25;s25;s26;s26;s27;s27;s28;s32;/rC:;-1,3.4641,0;-2,6.9282,0;-4.5,9.5263,0;-5.5,12.9904,0;-.5,-.866,0;-1.5,2.5981,0;-2.5,6.0622,0;-3.5,9.5263,0;-6,12.1244,0;0,-1.7321,0;-1.5,-.866,0;-2.5,2.5981,0;-3.5,6.0622,0;-3,10.3923,0;-7,12.1244,0;-.5,.866,0;-1.5,4.3301,0;-2.5,7.7942,0;-5,10.3923,0;-4.5,12.9904,0;-1,1.7321,0;-2,5.1962,0;-3,8.6603,0;-5.5,11.2583,0;-2.5,12.9904,0;-.5,12.9904,0;-1.5,12.9904,0;2.5,12.9904,0;1.5,13.9904,0;1.5,11.9904,0;-1.5,11.9904,0;-3.5,12.9904,0;.5,12.9904,0;1.5,12.9904,0;.5,0,0;-.5,3.4641,0;-1.5,6.9282,0;-4.75,9.0933,0;-5.75,13.4234,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-7,12.6244,0;-7,11.6244,0;-7.5,12.1244,0;-.067,1.116,0;-.933,.616,0;-1.067,4.5801,0;-1.933,4.0801,0;-2.933,7.5442,0;-2.067,8.0442,0;-4.567,10.6423,0;-5.433,10.1423,0;-4.5,12.4904,0;-4.5,13.4904,0;-.567,1.9821,0;-1.433,1.4821,0;-2.433,4.9462,0;-1.567,5.4462,0;-2.567,8.9103,0;-3.433,8.4103,0;-5.933,11.0083,0;-5.067,11.5083,0;-2.5,13.4904,0;-2.5,12.4904,0;-.5,12.4904,0;-.5,13.4904,0;-1.5,13.4904,0;-1.933,11.7404,0;
Duplicates	ChEBI193087
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193087.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193087.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193087.sdf