CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179021_s0 (95072)

Formula C₄₂H₈₀NO₈P

MW 758.07

InChIKey KFEAIZLCQYTLRR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 41

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 13.25

logP 11.576

PSA 118.17

MR 220

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -487.84725

PM7_Total_Energy_ev -8967.19324

PM7_Electronic_Energy_ev -97561.35571

PM7_Dipole_Debye 19.75987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.016

PM7_LUMO_Energy_ev -0.813

PM7_COSMO_Area_square_ang 890.65

PM7_COSMO_Volue_cubic_ang 1048.48

PM7_Electron_Affinity_ev 0.813

PM7_Ionization_Energy_ev 8.016

PM7_Energy_Gap_ev 7.203

PM7_Global_Hardness_ev 3.6015

PM7_Global_Softness_ev 0.27766208524226016

PM7_Chemical_Potential_ev -4.4145

PM7_Electronigativity_ev 4.4145

PM7_Back_Donation_Energy_ev -0.900375

PM7_Electrophilicity_ev 2.705513015410246

OPENEYE_Name [(2~{R})-2-[(2~{E},4~{E})-hexadeca-2,4-dienoyl]oxy-3-octadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)C=CCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)/C=C/C=C/CCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h29,31,33,35,40H,6-28,30,32,34,36-39H2,1-5H3

InChI_3D 1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h29,31,33,35,40H,6-28,30,32,34,36-39H2,1-5H3/p+1/b31-29+,35-33+/t40-/m1/s1

AuxInfo 1/0/N:8,7,9,10,11,15,14,19,18,23,22,27,26,31,30,33,28,35,24,37,36,20,34,32,16,29,12,25,4,21,3,17,1,13,2,38,39,40,41,42,6,5,43,46,45,44,47,49,50,51,48,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;;;;;s4;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s9s10s11s38;;d5;d6;;s5s42;s6s40;s39;s41;s44d47s50s51;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;-1.7321,-5.4641,0;-7,10.3923,0;12.9904,-13.9641,0;6.9282,.5359,0;5.5622,.9019,0;6.5622,-.8301,0;-2,1.7321,0;-.866,-5.9641,0;-6.5,9.5263,0;12.1244,-13.4641,0;-2.5,2.5981,0;0,-6.4641,0;-6,8.6603,0;11.2583,-12.9641,0;-3,3.4641,0;.866,-6.9641,0;-5.5,7.7942,0;10.3923,-12.4641,0;-3.5,4.3301,0;1.7321,-7.4641,0;-5,6.9282,0;9.5263,-11.9641,0;-4,5.1962,0;2.5981,-7.9641,0;-4.5,6.0622,0;8.6603,-11.4641,0;3.4641,-8.4641,0;7.7942,-10.9641,0;4.3301,-8.9641,0;6.9282,-10.4641,0;5.1962,-9.4641,0;6.0622,-9.9641,0;5.1962,-.4641,0;4.3301,-.9641,0;-.866,-3.9641,0;.866,-2.9641,0;0,-3.4641,0;6.0622,.0359,0;2.0981,-1.0981,0;1,-1.7321,0;-2.5981,-5.9641,0;3.0981,-2.8301,0;-.5,-2.5981,0;-1.7321,-4.4641,0;3.4641,-1.4641,0;1.7321,-2.4641,0;2.5981,-1.9641,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;-6.567,10.6423,0;-7.433,10.1423,0;-7.25,10.8253,0;12.7404,-14.3971,0;13.2404,-13.5311,0;13.4234,-14.2141,0;7.1782,.1029,0;6.6782,.9689,0;7.3612,.7859,0;5.1292,.6519,0;5.9952,1.1519,0;5.3122,1.3349,0;6.9952,-.5801,0;6.1292,-1.0801,0;6.8122,-1.2631,0;-1.567,1.9821,0;-2.433,1.4821,0;-1.116,-6.3971,0;-.616,-5.5311,0;-6.933,9.2763,0;-6.067,9.7763,0;12.3744,-13.0311,0;11.8744,-13.8971,0;-2.067,2.8481,0;-2.933,2.3481,0;-.25,-6.8971,0;.25,-6.0311,0;-6.433,8.4103,0;-5.567,8.9103,0;11.5083,-12.5311,0;11.0083,-13.3971,0;-2.567,3.7141,0;-3.433,3.2141,0;.616,-7.3971,0;1.116,-6.5311,0;-5.933,7.5442,0;-5.067,8.0442,0;10.6423,-12.0311,0;10.1423,-12.8971,0;-3.067,4.5801,0;-3.933,4.0801,0;1.4821,-7.8971,0;1.9821,-7.0311,0;-5.433,6.6782,0;-4.567,7.1782,0;9.7763,-11.5311,0;9.2763,-12.3971,0;-3.567,5.4462,0;-4.433,4.9462,0;2.3481,-8.3971,0;2.8481,-7.5311,0;-4.933,5.8122,0;-4.067,6.3122,0;8.9103,-11.0311,0;8.4103,-11.8971,0;3.2141,-8.8971,0;3.7141,-8.0311,0;8.0442,-10.5311,0;7.5442,-11.3971,0;4.0801,-9.3971,0;4.5801,-8.5311,0;7.1782,-10.0311,0;6.6782,-10.8971,0;4.9462,-9.8971,0;5.4462,-9.0311,0;6.3122,-9.5311,0;5.8122,-10.3971,0;5.4462,-.8971,0;4.9462,-.0311,0;4.0801,-.5311,0;4.5801,-1.3971,0;-.616,-4.3971,0;-1.116,-3.5311,0;.616,-2.5311,0;1.116,-3.3971,0;.25,-3.8971,0;

Duplicates ChEBI179021_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179021_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179021_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179021_s0.sdf

Formula	C₄₂H₈₀NO₈P
MW	758.07
InChIKey	KFEAIZLCQYTLRR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	41
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	13.25
logP	11.576
PSA	118.17
MR	220
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-487.84725
PM7_Total_Energy_ev	-8967.19324
PM7_Electronic_Energy_ev	-97561.35571
PM7_Dipole_Debye	19.75987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.016
PM7_LUMO_Energy_ev	-0.813
PM7_COSMO_Area_square_ang	890.65
PM7_COSMO_Volue_cubic_ang	1048.48
PM7_Electron_Affinity_ev	0.813
PM7_Ionization_Energy_ev	8.016
PM7_Energy_Gap_ev	7.203
PM7_Global_Hardness_ev	3.6015
PM7_Global_Softness_ev	0.27766208524226016
PM7_Chemical_Potential_ev	-4.4145
PM7_Electronigativity_ev	4.4145
PM7_Back_Donation_Energy_ev	-0.900375
PM7_Electrophilicity_ev	2.705513015410246
OPENEYE_Name	[(2~{R})-2-[(2~{E},4~{E})-hexadeca-2,4-dienoyl]oxy-3-octadecanoyloxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)C=CCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)/C=C/C=C/CCCCCCCCCCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h29,31,33,35,40H,6-28,30,32,34,36-39H2,1-5H3
InChI_3D	1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h29,31,33,35,40H,6-28,30,32,34,36-39H2,1-5H3/p+1/b31-29+,35-33+/t40-/m1/s1
AuxInfo	1/0/N:8,7,9,10,11,15,14,19,18,23,22,27,26,31,30,33,28,35,24,37,36,20,34,32,16,29,12,25,4,21,3,17,1,13,2,38,39,40,41,42,6,5,43,46,45,44,47,49,50,51,48,52/E:(3,4,5)(46,47)/CRV:43+1,46-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;w3;s2;;;;;;;s4;s6;s7;s8;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s9s10s11s38;;d5;d6;;s5s42;s6s40;s39;s41;s44d47s50s51;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;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;s28;s29;s29;s30;s30;s31;s31;s32;s32;s33;s33;s34;s34;s35;s35;s36;s36;s37;s37;s38;s38;s39;s39;s40;s40;s41;s41;s42;/rC:;-.5,-.866,0;-.5,.866,0;-1.5,.866,0;0,-1.7321,0;-1.7321,-5.4641,0;-7,10.3923,0;12.9904,-13.9641,0;6.9282,.5359,0;5.5622,.9019,0;6.5622,-.8301,0;-2,1.7321,0;-.866,-5.9641,0;-6.5,9.5263,0;12.1244,-13.4641,0;-2.5,2.5981,0;0,-6.4641,0;-6,8.6603,0;11.2583,-12.9641,0;-3,3.4641,0;.866,-6.9641,0;-5.5,7.7942,0;10.3923,-12.4641,0;-3.5,4.3301,0;1.7321,-7.4641,0;-5,6.9282,0;9.5263,-11.9641,0;-4,5.1962,0;2.5981,-7.9641,0;-4.5,6.0622,0;8.6603,-11.4641,0;3.4641,-8.4641,0;7.7942,-10.9641,0;4.3301,-8.9641,0;6.9282,-10.4641,0;5.1962,-9.4641,0;6.0622,-9.9641,0;5.1962,-.4641,0;4.3301,-.9641,0;-.866,-3.9641,0;.866,-2.9641,0;0,-3.4641,0;6.0622,.0359,0;2.0981,-1.0981,0;1,-1.7321,0;-2.5981,-5.9641,0;3.0981,-2.8301,0;-.5,-2.5981,0;-1.7321,-4.4641,0;3.4641,-1.4641,0;1.7321,-2.4641,0;2.5981,-1.9641,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;-6.567,10.6423,0;-7.433,10.1423,0;-7.25,10.8253,0;12.7404,-14.3971,0;13.2404,-13.5311,0;13.4234,-14.2141,0;7.1782,.1029,0;6.6782,.9689,0;7.3612,.7859,0;5.1292,.6519,0;5.9952,1.1519,0;5.3122,1.3349,0;6.9952,-.5801,0;6.1292,-1.0801,0;6.8122,-1.2631,0;-1.567,1.9821,0;-2.433,1.4821,0;-1.116,-6.3971,0;-.616,-5.5311,0;-6.933,9.2763,0;-6.067,9.7763,0;12.3744,-13.0311,0;11.8744,-13.8971,0;-2.067,2.8481,0;-2.933,2.3481,0;-.25,-6.8971,0;.25,-6.0311,0;-6.433,8.4103,0;-5.567,8.9103,0;11.5083,-12.5311,0;11.0083,-13.3971,0;-2.567,3.7141,0;-3.433,3.2141,0;.616,-7.3971,0;1.116,-6.5311,0;-5.933,7.5442,0;-5.067,8.0442,0;10.6423,-12.0311,0;10.1423,-12.8971,0;-3.067,4.5801,0;-3.933,4.0801,0;1.4821,-7.8971,0;1.9821,-7.0311,0;-5.433,6.6782,0;-4.567,7.1782,0;9.7763,-11.5311,0;9.2763,-12.3971,0;-3.567,5.4462,0;-4.433,4.9462,0;2.3481,-8.3971,0;2.8481,-7.5311,0;-4.933,5.8122,0;-4.067,6.3122,0;8.9103,-11.0311,0;8.4103,-11.8971,0;3.2141,-8.8971,0;3.7141,-8.0311,0;8.0442,-10.5311,0;7.5442,-11.3971,0;4.0801,-9.3971,0;4.5801,-8.5311,0;7.1782,-10.0311,0;6.6782,-10.8971,0;4.9462,-9.8971,0;5.4462,-9.0311,0;6.3122,-9.5311,0;5.8122,-10.3971,0;5.4462,-.8971,0;4.9462,-.0311,0;4.0801,-.5311,0;4.5801,-1.3971,0;-.616,-4.3971,0;-1.116,-3.5311,0;.616,-2.5311,0;1.116,-3.3971,0;.25,-3.8971,0;
Duplicates	ChEBI179021_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179021_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179021_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179021_s0.sdf