CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI193088 (106520)

Formula C₅₃H₈₇O₆P

MW 851.24

InChIKey INVNXICFIHGVNH-WTUGOQFANA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 149

Number_Heavy_Atoms 60

Number_Rings 0

Number_Bonds 148

Rotat_Bonds 36

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 6

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 7.45

logP 16.2419

PSA 95.03

MR 266.387

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -360.50415

PM7_Total_Energy_ev -9634.05917

PM7_Electronic_Energy_ev -148268.94435

PM7_Dipole_Debye 38.34534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.346

PM7_LUMO_Energy_ev 4.446

PM7_COSMO_Area_square_ang 719.05

PM7_COSMO_Volue_cubic_ang 1295.87

PM7_Electron_Affinity_ev -4.446

PM7_Ionization_Energy_ev 0.346

PM7_Energy_Gap_ev 4.792

PM7_Global_Hardness_ev 2.396

PM7_Global_Softness_ev 0.41736227045075125

PM7_Chemical_Potential_ev 2.05

PM7_Electronigativity_ev -2.05

PM7_Back_Donation_Energy_ev -0.599

PM7_Electrophilicity_ev 0.8769824707846411

OPENEYE_Name [(2~{S})-2,3-bis[(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-])OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C

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

InChI 1/C53H89O6P/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-57-41-53(42-59-60(54,55)56)58-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h21-22,25-26,29-30,33-34,37-38,53H,13-20,23-24,27-28,31-32,35-36,39-42H2,1-12H3,(H2,54,55,56)/p-2/fC53H87O6P/q-2

InChI_3D 1S/C53H89O6P/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-57-41-53(42-59-60(54,55)56)58-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h21-22,25-26,29-30,33-34,37-38,53H,13-20,23-24,27-28,31-32,35-36,39-42H2,1-12H3,(H2,54,55,56)/b45-25+,46-26+,47-29+,48-30+,49-33+,50-34+,51-37+,52-38+/t53-/m0/s1

AuxInfo 1/1/N:21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,1,2,43,44,3,4,45,46,5,6,47,48,7,8,49,50,9,10,41,42,51,52,11,12,13,14,15,16,17,18,19,20,53,54,55,56,57,58,59,60/E:(1,2)(3,4)(54,55,56)/F:m/E:m/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;d1;d2;w3;w4;w5;w6;w7;w8;w9;w10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13s33;s14s34;s15s35;s16s36;s17s37;s18s38;s19s39;s20s40;;;s51s52;;;;s41s51;s42s53;s52;s54s55d56s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;/rC:;-9.1962,-2,0;-1,3.4641,0;-11.6962,.5981,0;-2,6.9282,0;-12.6962,4.0622,0;-4.5,9.5263,0;-13.6962,7.5263,0;-7,6.9282,0;-11.5981,8.8923,0;-.5,-.866,0;-8.1962,-2,0;-1.5,2.5981,0;-10.6962,.5981,0;-2.5,6.0622,0;-13.1962,3.1962,0;-3.5,9.5263,0;-14.1962,6.6603,0;-6,6.9282,0;-12.4641,9.3923,0;0,-1.7321,0;-1.5,-.866,0;-7.6962,-2.866,0;-7.6962,-1.134,0;-2.5,2.5981,0;-10.1962,1.4641,0;-3.5,6.0622,0;-14.1962,3.1962,0;-3,10.3923,0;-15.1962,6.6603,0;-5.5,6.0622,0;-12.4641,10.3923,0;-.5,.866,0;-9.6962,-1.134,0;-1.5,4.3301,0;-12.1962,1.4641,0;-2.5,7.7942,0;-13.1962,4.9282,0;-5,8.6603,0;-14.1962,8.3923,0;-7.5,7.7942,0;-10.732,9.3923,0;-1,1.7321,0;-10.1962,-.2679,0;-2,5.1962,0;-12.6962,2.3301,0;-3,8.6603,0;-13.6962,5.7942,0;-5.5,7.7942,0;-13.3301,8.8923,0;-8.5,9.5263,0;-9.5,11.2583,0;-9,10.3923,0;-11,13.8564,0;-9.634,13.4904,0;-11.366,12.4904,0;-8,8.6603,0;-9.866,9.8923,0;-10,12.1244,0;-10.5,12.9904,0;.5,0,0;-9.4462,-2.433,0;-.5,3.4641,0;-11.9462,.1651,0;-1.5,6.9282,0;-12.1962,4.0622,0;-4.75,9.9593,0;-13.1962,7.5263,0;-7.25,6.4952,0;-11.5981,8.3923,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-8.1292,-3.116,0;-7.2631,-2.616,0;-7.4462,-3.299,0;-7.2631,-1.384,0;-8.1292,-.884,0;-7.4462,-.701,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-9.7631,1.2141,0;-10.6292,1.7141,0;-9.9462,1.8971,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-14.1962,3.6962,0;-14.1962,2.6962,0;-14.6962,3.1962,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-15.1962,7.1603,0;-15.1962,6.1603,0;-15.6962,6.6603,0;-5.933,5.8122,0;-5.067,6.3122,0;-5.25,5.6292,0;-11.9641,10.3923,0;-12.9641,10.3923,0;-12.4641,10.8923,0;-.067,1.116,0;-.933,.616,0;-10.1292,-1.384,0;-9.2631,-.884,0;-1.067,4.5801,0;-1.933,4.0801,0;-12.6292,1.2141,0;-11.7631,1.7141,0;-2.933,7.5442,0;-2.067,8.0442,0;-12.7631,5.1782,0;-13.6292,4.6782,0;-5.433,8.9103,0;-4.567,8.4103,0;-14.6292,8.1423,0;-14.4462,8.8253,0;-7.933,7.5442,0;-7.067,8.0442,0;-10.482,8.9593,0;-10.982,9.8253,0;-1.433,1.4821,0;-.567,1.9821,0;-9.7631,-.0179,0;-10.6292,-.5179,0;-2.433,4.9462,0;-1.567,5.4462,0;-12.2631,2.5801,0;-13.1292,2.0801,0;-2.567,8.9103,0;-3.433,8.4103,0;-14.1292,5.5442,0;-13.2631,6.0442,0;-5.067,7.5442,0;-5.933,8.0442,0;-13.5801,9.3253,0;-13.0801,8.4593,0;-8.067,9.7763,0;-8.933,9.2763,0;-9.933,11.0083,0;-9.067,11.5083,0;-8.567,10.6423,0;

Duplicates ChEBI193088

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193088.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193088.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193088.sdf

Formula	C₅₃H₈₇O₆P
MW	851.24
InChIKey	INVNXICFIHGVNH-WTUGOQFANA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	149
Number_Heavy_Atoms	60
Number_Rings	0
Number_Bonds	148
Rotat_Bonds	36
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	6
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	7.45
logP	16.2419
PSA	95.03
MR	266.387
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-360.50415
PM7_Total_Energy_ev	-9634.05917
PM7_Electronic_Energy_ev	-148268.94435
PM7_Dipole_Debye	38.34534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.346
PM7_LUMO_Energy_ev	4.446
PM7_COSMO_Area_square_ang	719.05
PM7_COSMO_Volue_cubic_ang	1295.87
PM7_Electron_Affinity_ev	-4.446
PM7_Ionization_Energy_ev	0.346
PM7_Energy_Gap_ev	4.792
PM7_Global_Hardness_ev	2.396
PM7_Global_Softness_ev	0.41736227045075125
PM7_Chemical_Potential_ev	2.05
PM7_Electronigativity_ev	-2.05
PM7_Back_Donation_Energy_ev	-0.599
PM7_Electrophilicity_ev	0.8769824707846411
OPENEYE_Name	[(2~{S})-2,3-bis[(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-])OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)C)C)C
Canonical_SMILES	C/C(=CCOC[C@@H](COP(=O)(O)O)OC/C=C(/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C)C)/CC/C=C(/CC/C=C(/CC/C=C(/CCC=C(C)C)C)C)C
InChI	1/C53H89O6P/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-57-41-53(42-59-60(54,55)56)58-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h21-22,25-26,29-30,33-34,37-38,53H,13-20,23-24,27-28,31-32,35-36,39-42H2,1-12H3,(H2,54,55,56)/p-2/fC53H87O6P/q-2
InChI_3D	1S/C53H89O6P/c1-43(2)21-13-23-45(5)25-15-27-47(7)29-17-31-49(9)33-19-35-51(11)37-39-57-41-53(42-59-60(54,55)56)58-40-38-52(12)36-20-34-50(10)32-18-30-48(8)28-16-26-46(6)24-14-22-44(3)4/h21-22,25-26,29-30,33-34,37-38,53H,13-20,23-24,27-28,31-32,35-36,39-42H2,1-12H3,(H2,54,55,56)/b45-25+,46-26+,47-29+,48-30+,49-33+,50-34+,51-37+,52-38+/t53-/m0/s1
AuxInfo	1/1/N:21,22,23,24,25,26,27,28,29,30,31,32,33,34,35,36,37,38,39,40,1,2,43,44,3,4,45,46,5,6,47,48,7,8,49,50,9,10,41,42,51,52,11,12,13,14,15,16,17,18,19,20,53,54,55,56,57,58,59,60/E:(1,2)(3,4)(54,55,56)/F:m/E:m/rA:147cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;d1;d2;w3;w4;w5;w6;w7;w8;w9;w10;s11;s11;s12;s12;s13;s14;s15;s16;s17;s18;s19;s20;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13s33;s14s34;s15s35;s16s36;s17s37;s18s38;s19s39;s20s40;;;s51s52;;;;s41s51;s42s53;s52;s54s55d56s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;s29;s29;s29;s30;s30;s30;s31;s31;s31;s32;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;/rC:;-9.1962,-2,0;-1,3.4641,0;-11.6962,.5981,0;-2,6.9282,0;-12.6962,4.0622,0;-4.5,9.5263,0;-13.6962,7.5263,0;-7,6.9282,0;-11.5981,8.8923,0;-.5,-.866,0;-8.1962,-2,0;-1.5,2.5981,0;-10.6962,.5981,0;-2.5,6.0622,0;-13.1962,3.1962,0;-3.5,9.5263,0;-14.1962,6.6603,0;-6,6.9282,0;-12.4641,9.3923,0;0,-1.7321,0;-1.5,-.866,0;-7.6962,-2.866,0;-7.6962,-1.134,0;-2.5,2.5981,0;-10.1962,1.4641,0;-3.5,6.0622,0;-14.1962,3.1962,0;-3,10.3923,0;-15.1962,6.6603,0;-5.5,6.0622,0;-12.4641,10.3923,0;-.5,.866,0;-9.6962,-1.134,0;-1.5,4.3301,0;-12.1962,1.4641,0;-2.5,7.7942,0;-13.1962,4.9282,0;-5,8.6603,0;-14.1962,8.3923,0;-7.5,7.7942,0;-10.732,9.3923,0;-1,1.7321,0;-10.1962,-.2679,0;-2,5.1962,0;-12.6962,2.3301,0;-3,8.6603,0;-13.6962,5.7942,0;-5.5,7.7942,0;-13.3301,8.8923,0;-8.5,9.5263,0;-9.5,11.2583,0;-9,10.3923,0;-11,13.8564,0;-9.634,13.4904,0;-11.366,12.4904,0;-8,8.6603,0;-9.866,9.8923,0;-10,12.1244,0;-10.5,12.9904,0;.5,0,0;-9.4462,-2.433,0;-.5,3.4641,0;-11.9462,.1651,0;-1.5,6.9282,0;-12.1962,4.0622,0;-4.75,9.9593,0;-13.1962,7.5263,0;-7.25,6.4952,0;-11.5981,8.3923,0;-.433,-1.9821,0;.433,-1.4821,0;.25,-2.1651,0;-1.5,-1.366,0;-1.5,-.366,0;-2,-.866,0;-8.1292,-3.116,0;-7.2631,-2.616,0;-7.4462,-3.299,0;-7.2631,-1.384,0;-8.1292,-.884,0;-7.4462,-.701,0;-2.5,3.0981,0;-2.5,2.0981,0;-3,2.5981,0;-9.7631,1.2141,0;-10.6292,1.7141,0;-9.9462,1.8971,0;-3.5,6.5622,0;-3.5,5.5622,0;-4,6.0622,0;-14.1962,3.6962,0;-14.1962,2.6962,0;-14.6962,3.1962,0;-3.433,10.6423,0;-2.567,10.1423,0;-2.75,10.8253,0;-15.1962,7.1603,0;-15.1962,6.1603,0;-15.6962,6.6603,0;-5.933,5.8122,0;-5.067,6.3122,0;-5.25,5.6292,0;-11.9641,10.3923,0;-12.9641,10.3923,0;-12.4641,10.8923,0;-.067,1.116,0;-.933,.616,0;-10.1292,-1.384,0;-9.2631,-.884,0;-1.067,4.5801,0;-1.933,4.0801,0;-12.6292,1.2141,0;-11.7631,1.7141,0;-2.933,7.5442,0;-2.067,8.0442,0;-12.7631,5.1782,0;-13.6292,4.6782,0;-5.433,8.9103,0;-4.567,8.4103,0;-14.6292,8.1423,0;-14.4462,8.8253,0;-7.933,7.5442,0;-7.067,8.0442,0;-10.482,8.9593,0;-10.982,9.8253,0;-1.433,1.4821,0;-.567,1.9821,0;-9.7631,-.0179,0;-10.6292,-.5179,0;-2.433,4.9462,0;-1.567,5.4462,0;-12.2631,2.5801,0;-13.1292,2.0801,0;-2.567,8.9103,0;-3.433,8.4103,0;-14.1292,5.5442,0;-13.2631,6.0442,0;-5.067,7.5442,0;-5.933,8.0442,0;-13.5801,9.3253,0;-13.0801,8.4593,0;-8.067,9.7763,0;-8.933,9.2763,0;-9.933,11.0083,0;-9.067,11.5083,0;-8.567,10.6423,0;
Duplicates	ChEBI193088
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193088.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193088.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000193000-0000193249/ChEBI193088.sdf