CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178258_s0 (94390)

Formula C₅₂H₈₄NO₈P

MW 882.21

InChIKey YDFZMLWRHJTSBW-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 -353.01422

PM7_Total_Energy_ev -10244.4651

PM7_Electronic_Energy_ev -150697.88677

PM7_Dipole_Debye 15.15336

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.239

PM7_LUMO_Energy_ev -0.727

PM7_COSMO_Area_square_ang 792.88

PM7_COSMO_Volue_cubic_ang 1264.15

PM7_Electron_Affinity_ev 0.727

PM7_Ionization_Energy_ev 8.239

PM7_Energy_Gap_ev 7.512

PM7_Global_Hardness_ev 3.756

PM7_Global_Softness_ev 0.26624068157614483

PM7_Chemical_Potential_ev -4.483

PM7_Electronigativity_ev 4.483

PM7_Back_Donation_Energy_ev -0.939

PM7_Electrophilicity_ev 2.6753579605963793

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

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

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/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/h9,11,14-17,20-23,26-29,32-35,39,41,50H,6-8,10,12-13,18-19,24-25,30-31,36-38,40,42-49H2,1-5H3

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/h9,11,14-17,20-23,26-29,32-35,39,41,50H,6-8,10,12-13,18-19,24-25,30-31,36-38,40,42-49H2,1-5H3/p+1/b11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,41-39-/t50-/m1/s1

AuxInfo 1/0/N:24,23,25,26,27,42,36,46,17,43,13,38,32,19,9,15,5,34,29,11,3,7,1,31,28,8,2,12,4,35,30,16,6,20,10,39,33,44,14,47,18,45,37,40,41,48,49,50,51,52,21,22,53,55,56,54,57,58,60,61,59,62/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;;;;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21;s22s37;s24;s38;s39;s40;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;8.134,15.232,0;8.134,13.232,0;-3,-1.7321,0;2,1.7321,0;7.268,15.732,0;9,12.732,0;-5,-1.7321,0;4,1.7321,0;7.268,17.732,0;9,10.732,0;-5.5,-2.5981,0;4.5,2.5981,0;6.4019,18.232,0;9.866,10.232,0;9.866,4.2321,0;7.5,2.5981,0;-4.5,-4.3301,0;6.4019,23.232,0;9,-6.2679,0;10,-5.2679,0;8,-5.2679,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;8.134,14.232,0;-4,-1.7321,0;3,1.7321,0;7.268,16.732,0;9,11.732,0;-5,-3.4641,0;5.5,2.5981,0;6.4019,19.232,0;9.866,9.232,0;9.866,5.2321,0;6.5,2.5981,0;6.4019,22.232,0;6.4019,20.232,0;9.866,8.232,0;9.866,6.2321,0;6.4019,21.232,0;9.866,7.2321,0;9,-4.2679,0;9,-3.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;9,-5.2679,0;8,-1.2679,0;10.732,3.7321,0;8,3.4641,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;9,-2.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;8.567,15.482,0;7.701,12.982,0;-2.75,-2.1651,0;1.75,1.299,0;6.8349,15.482,0;9.433,12.982,0;-5.25,-1.299,0;4.25,1.299,0;7.701,17.982,0;8.567,10.482,0;-6,-2.5981,0;4.25,3.0311,0;5.9689,17.982,0;10.299,10.482,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.9019,23.232,0;5.9019,23.232,0;6.4019,23.732,0;8.5,-6.2679,0;9.5,-6.2679,0;9,-6.7679,0;10,-5.7679,0;10,-4.7679,0;10.5,-5.2679,0;8,-4.7679,0;8,-5.7679,0;7.5,-5.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;7.634,14.232,0;8.634,14.232,0;-4,-1.2321,0;-4,-2.2321,0;3,1.2321,0;3,2.2321,0;7.768,16.732,0;6.768,16.732,0;8.5,11.732,0;9.5,11.732,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,2.0981,0;5.5,3.0981,0;6.9019,19.232,0;5.9019,19.232,0;9.366,9.232,0;10.366,9.232,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;5.9019,22.232,0;6.9019,22.232,0;6.9019,20.232,0;5.9019,20.232,0;9.366,8.232,0;10.366,8.232,0;10.366,6.2321,0;9.366,6.2321,0;5.9019,21.232,0;6.9019,21.232,0;9.366,7.2321,0;10.366,7.2321,0;8.5,-4.2679,0;9.5,-4.2679,0;9.5,-3.2679,0;8.5,-3.2679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;

Duplicates ChEBI178258_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178258_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178258_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178258_s0.sdf

Formula	C₅₂H₈₄NO₈P
MW	882.21
InChIKey	YDFZMLWRHJTSBW-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	-353.01422
PM7_Total_Energy_ev	-10244.4651
PM7_Electronic_Energy_ev	-150697.88677
PM7_Dipole_Debye	15.15336
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.239
PM7_LUMO_Energy_ev	-0.727
PM7_COSMO_Area_square_ang	792.88
PM7_COSMO_Volue_cubic_ang	1264.15
PM7_Electron_Affinity_ev	0.727
PM7_Ionization_Energy_ev	8.239
PM7_Energy_Gap_ev	7.512
PM7_Global_Hardness_ev	3.756
PM7_Global_Softness_ev	0.26624068157614483
PM7_Chemical_Potential_ev	-4.483
PM7_Electronigativity_ev	4.483
PM7_Back_Donation_Energy_ev	-0.939
PM7_Electrophilicity_ev	2.6753579605963793
OPENEYE_Name	[(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[(7~{Z},10~{Z},13~{Z},16~{Z})-docosa-7,10,13,16-tetraenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/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/h9,11,14-17,20-23,26-29,32-35,39,41,50H,6-8,10,12-13,18-19,24-25,30-31,36-38,40,42-49H2,1-5H3
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/h9,11,14-17,20-23,26-29,32-35,39,41,50H,6-8,10,12-13,18-19,24-25,30-31,36-38,40,42-49H2,1-5H3/p+1/b11-9-,16-14-,17-15-,22-20-,23-21-,28-26-,29-27-,34-32-,35-33-,41-39-/t50-/m1/s1
AuxInfo	1/0/N:24,23,25,26,27,42,36,46,17,43,13,38,32,19,9,15,5,34,29,11,3,7,1,31,28,8,2,12,4,35,30,16,6,20,10,39,33,44,14,47,18,45,37,40,41,48,49,50,51,52,21,22,53,55,56,54,57,58,60,61,59,62/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;;;;;;;;s1s2;s3s5;s4s6;s7s8;s9s13;s10s14;s11s15;s12s16;s17s23;s18;s19;s20;s21;s22s37;s24;s38;s39;s40;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:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;8.134,15.232,0;8.134,13.232,0;-3,-1.7321,0;2,1.7321,0;7.268,15.732,0;9,12.732,0;-5,-1.7321,0;4,1.7321,0;7.268,17.732,0;9,10.732,0;-5.5,-2.5981,0;4.5,2.5981,0;6.4019,18.232,0;9.866,10.232,0;9.866,4.2321,0;7.5,2.5981,0;-4.5,-4.3301,0;6.4019,23.232,0;9,-6.2679,0;10,-5.2679,0;8,-5.2679,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;8.134,14.232,0;-4,-1.7321,0;3,1.7321,0;7.268,16.732,0;9,11.732,0;-5,-3.4641,0;5.5,2.5981,0;6.4019,19.232,0;9.866,9.232,0;9.866,5.2321,0;6.5,2.5981,0;6.4019,22.232,0;6.4019,20.232,0;9.866,8.232,0;9.866,6.2321,0;6.4019,21.232,0;9.866,7.2321,0;9,-4.2679,0;9,-3.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;9,-5.2679,0;8,-1.2679,0;10.732,3.7321,0;8,3.4641,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;9,-2.2679,0;9,-.2679,0;9,-1.2679,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;8.567,15.482,0;7.701,12.982,0;-2.75,-2.1651,0;1.75,1.299,0;6.8349,15.482,0;9.433,12.982,0;-5.25,-1.299,0;4.25,1.299,0;7.701,17.982,0;8.567,10.482,0;-6,-2.5981,0;4.25,3.0311,0;5.9689,17.982,0;10.299,10.482,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.9019,23.232,0;5.9019,23.232,0;6.4019,23.732,0;8.5,-6.2679,0;9.5,-6.2679,0;9,-6.7679,0;10,-5.7679,0;10,-4.7679,0;10.5,-5.2679,0;8,-4.7679,0;8,-5.7679,0;7.5,-5.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;7.634,14.232,0;8.634,14.232,0;-4,-1.2321,0;-4,-2.2321,0;3,1.2321,0;3,2.2321,0;7.768,16.732,0;6.768,16.732,0;8.5,11.732,0;9.5,11.732,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,2.0981,0;5.5,3.0981,0;6.9019,19.232,0;5.9019,19.232,0;9.366,9.232,0;10.366,9.232,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;5.9019,22.232,0;6.9019,22.232,0;6.9019,20.232,0;5.9019,20.232,0;9.366,8.232,0;10.366,8.232,0;10.366,6.2321,0;9.366,6.2321,0;5.9019,21.232,0;6.9019,21.232,0;9.366,7.2321,0;10.366,7.2321,0;8.5,-4.2679,0;9.5,-4.2679,0;9.5,-3.2679,0;8.5,-3.2679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;
Duplicates	ChEBI178258_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178258_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178258_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178258_s0.sdf