CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI179022_s0 (95073)

Formula C₄₂H₈₀NO₈P

MW 758.07

InChIKey WQFCDFOSFXSVBR-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 -496.00618

PM7_Total_Energy_ev -8966.95667

PM7_Electronic_Energy_ev -119137.41347

PM7_Dipole_Debye 19.58861

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.153

PM7_LUMO_Energy_ev -0.661

PM7_COSMO_Area_square_ang 720.12

PM7_COSMO_Volue_cubic_ang 1110.56

PM7_Electron_Affinity_ev 0.661

PM7_Ionization_Energy_ev 8.153

PM7_Energy_Gap_ev 7.492

PM7_Global_Hardness_ev 3.746

PM7_Global_Softness_ev 0.2669514148424987

PM7_Chemical_Potential_ev -4.407

PM7_Electronigativity_ev 4.407

PM7_Back_Donation_Energy_ev -0.9365

PM7_Electrophilicity_ev 2.5923183395622

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

SMILES C(=CC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC)C=CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)/C=C/C=C/CCCCCCCCCCCCC

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/h28,30,32,34,40H,6-27,29,31,33,35-39H2,1-5H3

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/h28,30,32,34,40H,6-27,29,31,33,35-39H2,1-5H3/p+1/b30-28+,34-32+/t40-/m1/s1

AuxInfo 1/0/N:7,8,9,10,11,14,15,18,19,22,23,26,27,30,31,34,35,32,37,28,24,36,20,16,33,12,29,4,25,3,21,1,17,2,13,38,39,40,41,42,5,6,43,45,46,44,47,48,50,51,49,52/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;s26;s27;s28;s29;s30s32;s31;s33;s35s36;;s38;;;s40s41;s9s10s11s38;;d5;d6;;s5s40;s6s42;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;2.866,-1.9641,0;-8,12.1244,0;15.8564,5.5359,0;-.8301,-8.5622,0;-.4641,-7.1962,0;.5359,-8.9282,0;-2,1.7321,0;3.7321,-1.4641,0;-7.5,11.2583,0;14.9904,5.0359,0;-2.5,2.5981,0;4.5981,-.9641,0;-7,10.3923,0;14.1244,4.5359,0;-3,3.4641,0;5.4641,-.4641,0;-6.5,9.5263,0;13.2583,4.0359,0;-3.5,4.3301,0;6.3301,.0359,0;-6,8.6603,0;12.3923,3.5359,0;-4,5.1962,0;7.1962,.5359,0;-5.5,7.7942,0;11.5263,3.0359,0;-4.5,6.0622,0;8.0622,1.0359,0;-5,6.9282,0;10.6603,2.5359,0;8.9282,1.5359,0;9.7942,2.0359,0;.9019,-7.5622,0;1.7679,-7.0622,0;1.5,-2.5981,0;2.5,-4.3301,0;2,-3.4641,0;.0359,-8.0622,0;4.366,-5.5622,0;-.5,-2.5981,0;2,-1.4641,0;4,-6.9282,0;1,-1.7321,0;2.866,-2.9641,0;2.634,-6.5622,0;3,-5.1962,0;3.5,-6.0622,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;-7.567,12.3744,0;-8.433,11.8744,0;-8.25,12.5574,0;16.1064,5.1029,0;15.6064,5.9689,0;16.2894,5.7859,0;-.5801,-8.9952,0;-1.0801,-8.1292,0;-1.2631,-8.8122,0;-.0311,-6.9462,0;-.8971,-7.4462,0;-.7141,-6.7631,0;.1029,-9.1782,0;.9689,-8.6782,0;.7859,-9.3612,0;-1.567,1.9821,0;-2.433,1.4821,0;3.4821,-1.0311,0;3.9821,-1.8971,0;-7.933,11.0083,0;-7.067,11.5083,0;14.7404,5.4689,0;15.2404,4.6029,0;-2.067,2.8481,0;-2.933,2.3481,0;4.3481,-.5311,0;4.8481,-1.3971,0;-7.433,10.1423,0;-6.567,10.6423,0;14.3744,4.1029,0;13.8744,4.9689,0;-2.567,3.7141,0;-3.433,3.2141,0;5.2141,-.0311,0;5.7141,-.8971,0;-6.933,9.2763,0;-6.067,9.7763,0;13.5083,3.6029,0;13.0083,4.4689,0;-3.067,4.5801,0;-3.933,4.0801,0;6.0801,.4689,0;6.5801,-.3971,0;-6.433,8.4103,0;-5.567,8.9103,0;12.6423,3.1029,0;12.1423,3.9689,0;-3.567,5.4462,0;-4.433,4.9462,0;6.9462,.9689,0;7.4462,.1029,0;-5.933,7.5442,0;-5.067,8.0442,0;11.7763,2.6029,0;11.2763,3.4689,0;-4.067,6.3122,0;-4.933,5.8122,0;7.8122,1.4689,0;8.3122,.6029,0;-5.433,6.6782,0;-4.567,7.1782,0;10.9103,2.1029,0;10.4103,2.9689,0;8.6782,1.9689,0;9.1782,1.1029,0;10.0442,1.6029,0;9.5442,2.4689,0;1.1519,-7.9952,0;.6519,-7.1292,0;1.5179,-6.6292,0;2.0179,-7.4952,0;1.933,-2.3481,0;1.067,-2.8481,0;2.933,-4.0801,0;2.067,-4.5801,0;1.567,-3.7141,0;

Duplicates ChEBI179022_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179022_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179022_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179022_s0.sdf

Formula	C₄₂H₈₀NO₈P
MW	758.07
InChIKey	WQFCDFOSFXSVBR-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	-496.00618
PM7_Total_Energy_ev	-8966.95667
PM7_Electronic_Energy_ev	-119137.41347
PM7_Dipole_Debye	19.58861
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.153
PM7_LUMO_Energy_ev	-0.661
PM7_COSMO_Area_square_ang	720.12
PM7_COSMO_Volue_cubic_ang	1110.56
PM7_Electron_Affinity_ev	0.661
PM7_Ionization_Energy_ev	8.153
PM7_Energy_Gap_ev	7.492
PM7_Global_Hardness_ev	3.746
PM7_Global_Softness_ev	0.2669514148424987
PM7_Chemical_Potential_ev	-4.407
PM7_Electronigativity_ev	4.407
PM7_Back_Donation_Energy_ev	-0.9365
PM7_Electrophilicity_ev	2.5923183395622
OPENEYE_Name	[(2~{R})-2-hexadecanoyloxy-3-[(2~{E},4~{E})-octadeca-2,4-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC)C=CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)/C=C/C=C/CCCCCCCCCCCCC
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/h28,30,32,34,40H,6-27,29,31,33,35-39H2,1-5H3
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/h28,30,32,34,40H,6-27,29,31,33,35-39H2,1-5H3/p+1/b30-28+,34-32+/t40-/m1/s1
AuxInfo	1/0/N:7,8,9,10,11,14,15,18,19,22,23,26,27,30,31,34,35,32,37,28,24,36,20,16,33,12,29,4,25,3,21,1,17,2,13,38,39,40,41,42,5,6,43,45,46,44,47,48,50,51,49,52/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;s26;s27;s28;s29;s30s32;s31;s33;s35s36;;s38;;;s40s41;s9s10s11s38;;d5;d6;;s5s40;s6s42;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;2.866,-1.9641,0;-8,12.1244,0;15.8564,5.5359,0;-.8301,-8.5622,0;-.4641,-7.1962,0;.5359,-8.9282,0;-2,1.7321,0;3.7321,-1.4641,0;-7.5,11.2583,0;14.9904,5.0359,0;-2.5,2.5981,0;4.5981,-.9641,0;-7,10.3923,0;14.1244,4.5359,0;-3,3.4641,0;5.4641,-.4641,0;-6.5,9.5263,0;13.2583,4.0359,0;-3.5,4.3301,0;6.3301,.0359,0;-6,8.6603,0;12.3923,3.5359,0;-4,5.1962,0;7.1962,.5359,0;-5.5,7.7942,0;11.5263,3.0359,0;-4.5,6.0622,0;8.0622,1.0359,0;-5,6.9282,0;10.6603,2.5359,0;8.9282,1.5359,0;9.7942,2.0359,0;.9019,-7.5622,0;1.7679,-7.0622,0;1.5,-2.5981,0;2.5,-4.3301,0;2,-3.4641,0;.0359,-8.0622,0;4.366,-5.5622,0;-.5,-2.5981,0;2,-1.4641,0;4,-6.9282,0;1,-1.7321,0;2.866,-2.9641,0;2.634,-6.5622,0;3,-5.1962,0;3.5,-6.0622,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-1.75,.433,0;-7.567,12.3744,0;-8.433,11.8744,0;-8.25,12.5574,0;16.1064,5.1029,0;15.6064,5.9689,0;16.2894,5.7859,0;-.5801,-8.9952,0;-1.0801,-8.1292,0;-1.2631,-8.8122,0;-.0311,-6.9462,0;-.8971,-7.4462,0;-.7141,-6.7631,0;.1029,-9.1782,0;.9689,-8.6782,0;.7859,-9.3612,0;-1.567,1.9821,0;-2.433,1.4821,0;3.4821,-1.0311,0;3.9821,-1.8971,0;-7.933,11.0083,0;-7.067,11.5083,0;14.7404,5.4689,0;15.2404,4.6029,0;-2.067,2.8481,0;-2.933,2.3481,0;4.3481,-.5311,0;4.8481,-1.3971,0;-7.433,10.1423,0;-6.567,10.6423,0;14.3744,4.1029,0;13.8744,4.9689,0;-2.567,3.7141,0;-3.433,3.2141,0;5.2141,-.0311,0;5.7141,-.8971,0;-6.933,9.2763,0;-6.067,9.7763,0;13.5083,3.6029,0;13.0083,4.4689,0;-3.067,4.5801,0;-3.933,4.0801,0;6.0801,.4689,0;6.5801,-.3971,0;-6.433,8.4103,0;-5.567,8.9103,0;12.6423,3.1029,0;12.1423,3.9689,0;-3.567,5.4462,0;-4.433,4.9462,0;6.9462,.9689,0;7.4462,.1029,0;-5.933,7.5442,0;-5.067,8.0442,0;11.7763,2.6029,0;11.2763,3.4689,0;-4.067,6.3122,0;-4.933,5.8122,0;7.8122,1.4689,0;8.3122,.6029,0;-5.433,6.6782,0;-4.567,7.1782,0;10.9103,2.1029,0;10.4103,2.9689,0;8.6782,1.9689,0;9.1782,1.1029,0;10.0442,1.6029,0;9.5442,2.4689,0;1.1519,-7.9952,0;.6519,-7.1292,0;1.5179,-6.6292,0;2.0179,-7.4952,0;1.933,-2.3481,0;1.067,-2.8481,0;2.933,-4.0801,0;2.067,-4.5801,0;1.567,-3.7141,0;
Duplicates	ChEBI179022_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179022_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179022_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000179000-0000179249/ChEBI179022_s0.sdf