CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178262_s0 (94394)

Formula C₅₂H₈₄NO₈P

MW 882.21

InChIKey JSESVUQDNBJLJQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 147

Number_Heavy_Atoms 62

Number_Rings 0

Number_Bonds 146

Rotat_Bonds 43

Unbranched_Chain 21

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 11.33

logP 13.685

PSA 118.17

MR 264.278

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -357.90544

PM7_Total_Energy_ev -10244.53355

PM7_Electronic_Energy_ev -153819.65249

PM7_Dipole_Debye 21.44935

PM7_Point_Group C1

PM7_HOMO_Energy_ev -7.868

PM7_LUMO_Energy_ev -1.077

PM7_COSMO_Area_square_ang 781.12

PM7_COSMO_Volue_cubic_ang 1264.89

PM7_Electron_Affinity_ev 1.077

PM7_Ionization_Energy_ev 7.868

PM7_Energy_Gap_ev 6.791

PM7_Global_Hardness_ev 3.3955

PM7_Global_Softness_ev 0.2945074363127669

PM7_Chemical_Potential_ev -4.4725

PM7_Electronigativity_ev 4.4725

PM7_Back_Donation_Energy_ev -0.848875

PM7_Electrophilicity_ev 2.9455538580474157

OPENEYE_Name [(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

SMILES C(=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CC=CCC=CCC

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(OCC[N+](C)(C)C)O

InChI 1/C52H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,26-29,32-35,38,40,50H,6-8,10,12-13,18-19,24-25,30-31,36-37,39,41-49H2,1-5H3

InChI_3D 1S/C52H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,26-29,32-35,38,40,50H,6-8,10,12-13,18-19,24-25,30-31,36-37,39,41-49H2,1-5H3/p+1/b11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-/t50-/m1/s1

AuxInfo 1/0/N:24,23,25,26,27,42,36,46,17,43,13,38,32,19,9,15,5,34,28,11,1,7,3,31,30,4,8,2,12,29,35,6,16,10,20,33,39,14,44,18,47,37,45,40,41,48,49,50,51,52,21,22,53,55,56,54,57,58,60,61,59,62/E:(3,4,5)(56,57)/CRV:53+1,56-1/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;;;s1s5;s2s6;s3s8;s4s7;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21s37;s22;s24;s38;s39;s41;s42s43;s44s45;;s48;;;s50s51;s25s26s27s48;;d21;d22;;s21s50;s22s52;s49;s51;s54d57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;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;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;/rC:;-12.134,-8.768,0;-.5,-.866,0;-11.268,-9.268,0;-1,1.7321,0;-12.134,-6.768,0;-11.268,-11.268,0;-2.5,-.866,0;-.5,2.5981,0;-13,-6.268,0;-10.4019,-11.768,0;-3,0,0;-1.5,4.3301,0;-13,-4.268,0;-10.4019,-13.768,0;-5,0,0;-1,5.1962,0;-13.866,-3.768,0;-9.5359,-14.268,0;-5.5,.866,0;-13.866,-.768,0;-11.5,.866,0;-2,6.9282,0;-9.5359,-19.268,0;-13,9.732,0;-14,8.732,0;-12,8.732,0;-.5,.866,0;-12.134,-7.768,0;-1.5,-.866,0;-11.268,-10.268,0;-1,3.4641,0;-13,-5.268,0;-10.4019,-12.768,0;-4,0,0;-1.5,6.0622,0;-13.866,-2.768,0;-9.5359,-15.268,0;-6.5,.866,0;-13.866,-1.768,0;-10.5,.866,0;-9.5359,-18.268,0;-9.5359,-16.268,0;-7.5,.866,0;-9.5,.866,0;-9.5359,-17.268,0;-8.5,.866,0;-13,7.732,0;-13,6.732,0;-13,.732,0;-13,2.732,0;-13,1.732,0;-13,8.732,0;-12,4.732,0;-14.732,-.268,0;-12,0,0;-14,4.732,0;-13,-.268,0;-12,1.732,0;-13,5.732,0;-13,3.732,0;-13,4.732,0;.5,0,0;-12.567,-9.018,0;-.25,-1.299,0;-10.8349,-9.018,0;-1.5,1.7321,0;-11.701,-6.518,0;-11.701,-11.518,0;-2.75,-1.299,0;0,2.5981,0;-13.433,-6.518,0;-9.9689,-11.518,0;-2.75,.433,0;-2,4.3301,0;-12.567,-4.018,0;-10.8349,-14.018,0;-5.25,-.433,0;-.5,5.1962,0;-14.299,-4.018,0;-9.1029,-14.018,0;-5.25,1.299,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.0359,-19.268,0;-9.0359,-19.268,0;-9.5359,-19.768,0;-12.5,9.732,0;-13.5,9.732,0;-13,10.232,0;-14,9.232,0;-14,8.232,0;-14.5,8.732,0;-12,8.232,0;-12,9.232,0;-11.5,8.732,0;-.933,.616,0;-.067,1.116,0;-11.634,-7.768,0;-12.634,-7.768,0;-1.5,-.366,0;-1.5,-1.366,0;-11.768,-10.268,0;-10.768,-10.268,0;-1.433,3.2141,0;-.567,3.7141,0;-12.5,-5.268,0;-13.5,-5.268,0;-10.9019,-12.768,0;-9.9019,-12.768,0;-4,-.5,0;-4,.5,0;-1.933,5.8122,0;-1.067,6.3122,0;-13.366,-2.768,0;-14.366,-2.768,0;-10.0359,-15.268,0;-9.0359,-15.268,0;-6.5,1.366,0;-6.5,.366,0;-14.366,-1.768,0;-13.366,-1.768,0;-10.5,.366,0;-10.5,1.366,0;-9.0359,-18.268,0;-10.0359,-18.268,0;-10.0359,-16.268,0;-9.0359,-16.268,0;-7.5,1.366,0;-7.5,.366,0;-9.5,.366,0;-9.5,1.366,0;-9.0359,-17.268,0;-10.0359,-17.268,0;-8.5,1.366,0;-8.5,.366,0;-12.5,7.732,0;-13.5,7.732,0;-13.5,6.732,0;-12.5,6.732,0;-13.5,.732,0;-12.5,.732,0;-12.5,2.732,0;-13.5,2.732,0;-13.5,1.732,0;

Duplicates ChEBI178262_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178262_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178262_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178262_s0.sdf

Formula	C₅₂H₈₄NO₈P
MW	882.21
InChIKey	JSESVUQDNBJLJQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	147
Number_Heavy_Atoms	62
Number_Rings	0
Number_Bonds	146
Rotat_Bonds	43
Unbranched_Chain	21
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	11.33
logP	13.685
PSA	118.17
MR	264.278
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-357.90544
PM7_Total_Energy_ev	-10244.53355
PM7_Electronic_Energy_ev	-153819.65249
PM7_Dipole_Debye	21.44935
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-7.868
PM7_LUMO_Energy_ev	-1.077
PM7_COSMO_Area_square_ang	781.12
PM7_COSMO_Volue_cubic_ang	1264.89
PM7_Electron_Affinity_ev	1.077
PM7_Ionization_Energy_ev	7.868
PM7_Energy_Gap_ev	6.791
PM7_Global_Hardness_ev	3.3955
PM7_Global_Softness_ev	0.2945074363127669
PM7_Chemical_Potential_ev	-4.4725
PM7_Electronigativity_ev	4.4725
PM7_Back_Donation_Energy_ev	-0.848875
PM7_Electrophilicity_ev	2.9455538580474157
OPENEYE_Name	[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-2-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCCCCCC(=O)OC(COC(=O)CCC=CCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)CC=CCC=CCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C52H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,26-29,32-35,38,40,50H,6-8,10,12-13,18-19,24-25,30-31,36-37,39,41-49H2,1-5H3
InChI_3D	1S/C52H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-44-51(54)58-48-50(49-60-62(56,57)59-47-46-53(3,4)5)61-52(55)45-43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h9,11,14-17,20-23,26-29,32-35,38,40,50H,6-8,10,12-13,18-19,24-25,30-31,36-37,39,41-49H2,1-5H3/p+1/b11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,40-38-/t50-/m1/s1
AuxInfo	1/0/N:24,23,25,26,27,42,36,46,17,43,13,38,32,19,9,15,5,34,28,11,1,7,3,31,30,4,8,2,12,29,35,6,16,10,20,33,39,14,44,18,47,37,45,40,41,48,49,50,51,52,21,22,53,55,56,54,57,58,60,61,59,62/E:(3,4,5)(56,57)/CRV:53+1,56-1/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;w13;w14;w15;w16;;;;;;;;s1s5;s2s6;s3s8;s4s7;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21s37;s22;s24;s38;s39;s41;s42s43;s44s45;;s48;;;s50s51;s25s26s27s48;;d21;d22;;s21s50;s22s52;s49;s51;s54d57s60s61;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s23;s23;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;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;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;/rC:;-12.134,-8.768,0;-.5,-.866,0;-11.268,-9.268,0;-1,1.7321,0;-12.134,-6.768,0;-11.268,-11.268,0;-2.5,-.866,0;-.5,2.5981,0;-13,-6.268,0;-10.4019,-11.768,0;-3,0,0;-1.5,4.3301,0;-13,-4.268,0;-10.4019,-13.768,0;-5,0,0;-1,5.1962,0;-13.866,-3.768,0;-9.5359,-14.268,0;-5.5,.866,0;-13.866,-.768,0;-11.5,.866,0;-2,6.9282,0;-9.5359,-19.268,0;-13,9.732,0;-14,8.732,0;-12,8.732,0;-.5,.866,0;-12.134,-7.768,0;-1.5,-.866,0;-11.268,-10.268,0;-1,3.4641,0;-13,-5.268,0;-10.4019,-12.768,0;-4,0,0;-1.5,6.0622,0;-13.866,-2.768,0;-9.5359,-15.268,0;-6.5,.866,0;-13.866,-1.768,0;-10.5,.866,0;-9.5359,-18.268,0;-9.5359,-16.268,0;-7.5,.866,0;-9.5,.866,0;-9.5359,-17.268,0;-8.5,.866,0;-13,7.732,0;-13,6.732,0;-13,.732,0;-13,2.732,0;-13,1.732,0;-13,8.732,0;-12,4.732,0;-14.732,-.268,0;-12,0,0;-14,4.732,0;-13,-.268,0;-12,1.732,0;-13,5.732,0;-13,3.732,0;-13,4.732,0;.5,0,0;-12.567,-9.018,0;-.25,-1.299,0;-10.8349,-9.018,0;-1.5,1.7321,0;-11.701,-6.518,0;-11.701,-11.518,0;-2.75,-1.299,0;0,2.5981,0;-13.433,-6.518,0;-9.9689,-11.518,0;-2.75,.433,0;-2,4.3301,0;-12.567,-4.018,0;-10.8349,-14.018,0;-5.25,-.433,0;-.5,5.1962,0;-14.299,-4.018,0;-9.1029,-14.018,0;-5.25,1.299,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.0359,-19.268,0;-9.0359,-19.268,0;-9.5359,-19.768,0;-12.5,9.732,0;-13.5,9.732,0;-13,10.232,0;-14,9.232,0;-14,8.232,0;-14.5,8.732,0;-12,8.232,0;-12,9.232,0;-11.5,8.732,0;-.933,.616,0;-.067,1.116,0;-11.634,-7.768,0;-12.634,-7.768,0;-1.5,-.366,0;-1.5,-1.366,0;-11.768,-10.268,0;-10.768,-10.268,0;-1.433,3.2141,0;-.567,3.7141,0;-12.5,-5.268,0;-13.5,-5.268,0;-10.9019,-12.768,0;-9.9019,-12.768,0;-4,-.5,0;-4,.5,0;-1.933,5.8122,0;-1.067,6.3122,0;-13.366,-2.768,0;-14.366,-2.768,0;-10.0359,-15.268,0;-9.0359,-15.268,0;-6.5,1.366,0;-6.5,.366,0;-14.366,-1.768,0;-13.366,-1.768,0;-10.5,.366,0;-10.5,1.366,0;-9.0359,-18.268,0;-10.0359,-18.268,0;-10.0359,-16.268,0;-9.0359,-16.268,0;-7.5,1.366,0;-7.5,.366,0;-9.5,.366,0;-9.5,1.366,0;-9.0359,-17.268,0;-10.0359,-17.268,0;-8.5,1.366,0;-8.5,.366,0;-12.5,7.732,0;-13.5,7.732,0;-13.5,6.732,0;-12.5,6.732,0;-13.5,.732,0;-12.5,.732,0;-12.5,2.732,0;-13.5,2.732,0;-13.5,1.732,0;
Duplicates	ChEBI178262_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178262_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178262_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178262_s0.sdf