CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184638_s0_p0 (99340)

Formula C₅₀H₈₆NO₈P

MW 860.21

InChIKey PSUABDWMNUPXKX-MSPQJVJNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 146

Number_Heavy_Atoms 60

Number_Rings 0

Number_Bonds 145

Rotat_Bonds 46

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 13.42

logP 14.2611

PSA 130.2

MR 256.513

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -453.64582

PM7_Total_Energy_ev -10029.47395

PM7_Electronic_Energy_ev -145966.8125

PM7_Dipole_Debye 2.98474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.229

PM7_LUMO_Energy_ev -0.576

PM7_COSMO_Area_square_ang 801.54

PM7_COSMO_Volue_cubic_ang 1259.22

PM7_Electron_Affinity_ev 0.576

PM7_Ionization_Energy_ev 9.229

PM7_Energy_Gap_ev 8.653

PM7_Global_Hardness_ev 4.3265

PM7_Global_Softness_ev 0.23113371085172774

PM7_Chemical_Potential_ev -4.9025

PM7_Electronigativity_ev 4.9025

PM7_Back_Donation_Energy_ev -1.081625

PM7_Electrophilicity_ev 2.7775923090257715

OPENEYE_Name [(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-propyl] (~{Z})-docos-13-enoate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCNC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCNC)O

InChI 1/C50H86NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,18-21,25,27,31,33,37,39,48,51H,4-6,8,10-12,14,16-17,22-24,26,28-30,32,34-36,38,40-47H2,1-3H3,(H,54,55)/f/h54H

InChI_3D 1S/C50H86NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,18-21,25,27,31,33,37,39,48,51H,4-6,8,10-12,14,16-17,22-24,26,28-30,32,34-36,38,40-47H2,1-3H3,(H,54,55)/b9-7-,15-13-,20-18-,21-19-,27-25-,33-31-,39-37-/t48-/m0/s1

AuxInfo 1/1/N:18,17,19,31,25,35,11,39,9,40,23,36,7,32,5,27,21,13,3,14,1,28,20,33,2,37,4,41,22,43,6,45,8,44,24,42,10,38,12,34,26,29,30,46,47,48,49,50,15,16,51,52,53,54,55,56,58,59,57,60/E:(54,55)/F:18,17,19,31,25,35,11,39,9,40,23,36,7,32,5,27,21,13,3,14,1,28,20,33,2,37,4,41,22,43,6,45,8,44,24,42,10,38,12,34,26,29,30,46,47,48,49,50,15,16,51,52,53,55,54,56,58,59,57,60/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s26;s18;s27;s28;s29;s31;s32;s33;s34;s35;s36s39;s37;s38;s41;s42;s43s44;;s46;;;s48s49;s19s46;d15;d16;;;s15s48;s16s50;s47;s49;d54s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;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;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s55;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9,18.4641,0;9.866,17.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;9,26.4641,0;4.5,-.4019,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9,19.4641,0;9.866,16.9641,0;9.866,6.9641,0;6.5,4.3301,0;9,25.4641,0;9,20.4641,0;9.866,15.9641,0;9.866,7.9641,0;9,24.4641,0;9,21.4641,0;9.866,14.9641,0;9.866,8.9641,0;9,23.4641,0;9,22.4641,0;9.866,13.9641,0;9.866,9.9641,0;9.866,12.9641,0;9.866,10.9641,0;9.866,11.9641,0;6,.4641,0;7,.4641,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;5,.4641,0;10.7321,5.4641,0;8,5.1962,0;9,-.5359,0;10,.4641,0;9,5.4641,0;8,3.4641,0;8,.4641,0;9,1.4641,0;9,.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;8.567,18.2141,0;10.299,18.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,26.4641,0;8.5,26.4641,0;9,26.9641,0;4.067,-.1519,0;4.933,-.6519,0;4.25,-.8349,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.5,19.4641,0;8.5,19.4641,0;9.366,16.9641,0;10.366,16.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;8.5,25.4641,0;9.5,25.4641,0;9.5,20.4641,0;8.5,20.4641,0;9.366,15.9641,0;10.366,15.9641,0;10.366,7.9641,0;9.366,7.9641,0;8.5,24.4641,0;9.5,24.4641,0;9.5,21.4641,0;8.5,21.4641,0;9.366,14.9641,0;10.366,14.9641,0;10.366,8.9641,0;9.366,8.9641,0;8.5,23.4641,0;9.5,23.4641,0;9.5,22.4641,0;8.5,22.4641,0;9.366,13.9641,0;10.366,13.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,10.9641,0;9.366,10.9641,0;9.366,11.9641,0;10.366,11.9641,0;6,.9641,0;6,-.0359,0;7,-.0359,0;7,.9641,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;9.5,3.4641,0;4.75,.8971,0;10.25,.0311,0;

Duplicates ChEBI184638_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184638_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184638_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184638_s0_p0.sdf

Formula	C₅₀H₈₆NO₈P
MW	860.21
InChIKey	PSUABDWMNUPXKX-MSPQJVJNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	146
Number_Heavy_Atoms	60
Number_Rings	0
Number_Bonds	145
Rotat_Bonds	46
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	13.42
logP	14.2611
PSA	130.2
MR	256.513
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-453.64582
PM7_Total_Energy_ev	-10029.47395
PM7_Electronic_Energy_ev	-145966.8125
PM7_Dipole_Debye	2.98474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.229
PM7_LUMO_Energy_ev	-0.576
PM7_COSMO_Area_square_ang	801.54
PM7_COSMO_Volue_cubic_ang	1259.22
PM7_Electron_Affinity_ev	0.576
PM7_Ionization_Energy_ev	9.229
PM7_Energy_Gap_ev	8.653
PM7_Global_Hardness_ev	4.3265
PM7_Global_Softness_ev	0.23113371085172774
PM7_Chemical_Potential_ev	-4.9025
PM7_Electronigativity_ev	4.9025
PM7_Back_Donation_Energy_ev	-1.081625
PM7_Electrophilicity_ev	2.7775923090257715
OPENEYE_Name	[(2~{S})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-propyl] (~{Z})-docos-13-enoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCNC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCNC)O
InChI	1/C50H86NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,18-21,25,27,31,33,37,39,48,51H,4-6,8,10-12,14,16-17,22-24,26,28-30,32,34-36,38,40-47H2,1-3H3,(H,54,55)/f/h54H
InChI_3D	1S/C50H86NO8P/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51-3)59-50(53)43-41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-5-2/h7,9,13,15,18-21,25,27,31,33,37,39,48,51H,4-6,8,10-12,14,16-17,22-24,26,28-30,32,34-36,38,40-47H2,1-3H3,(H,54,55)/b9-7-,15-13-,20-18-,21-19-,27-25-,33-31-,39-37-/t48-/m0/s1
AuxInfo	1/1/N:18,17,19,31,25,35,11,39,9,40,23,36,7,32,5,27,21,13,3,14,1,28,20,33,2,37,4,41,22,43,6,45,8,44,24,42,10,38,12,34,26,29,30,46,47,48,49,50,15,16,51,52,53,54,55,56,58,59,57,60/E:(54,55)/F:18,17,19,31,25,35,11,39,9,40,23,36,7,32,5,27,21,13,3,14,1,28,20,33,2,37,4,41,22,43,6,45,8,44,24,42,10,38,12,34,26,29,30,46,47,48,49,50,15,16,51,52,53,55,54,56,58,59,57,60/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s26;s18;s27;s28;s29;s31;s32;s33;s34;s35;s36s39;s37;s38;s41;s42;s43s44;;s46;;;s48s49;s19s46;d15;d16;;;s15s48;s16s50;s47;s49;d54s55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;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;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;s51;s55;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9,18.4641,0;9.866,17.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;9,26.4641,0;4.5,-.4019,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9,19.4641,0;9.866,16.9641,0;9.866,6.9641,0;6.5,4.3301,0;9,25.4641,0;9,20.4641,0;9.866,15.9641,0;9.866,7.9641,0;9,24.4641,0;9,21.4641,0;9.866,14.9641,0;9.866,8.9641,0;9,23.4641,0;9,22.4641,0;9.866,13.9641,0;9.866,9.9641,0;9.866,12.9641,0;9.866,10.9641,0;9.866,11.9641,0;6,.4641,0;7,.4641,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;5,.4641,0;10.7321,5.4641,0;8,5.1962,0;9,-.5359,0;10,.4641,0;9,5.4641,0;8,3.4641,0;8,.4641,0;9,1.4641,0;9,.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;8.567,18.2141,0;10.299,18.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,26.4641,0;8.5,26.4641,0;9,26.9641,0;4.067,-.1519,0;4.933,-.6519,0;4.25,-.8349,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.5,19.4641,0;8.5,19.4641,0;9.366,16.9641,0;10.366,16.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;8.5,25.4641,0;9.5,25.4641,0;9.5,20.4641,0;8.5,20.4641,0;9.366,15.9641,0;10.366,15.9641,0;10.366,7.9641,0;9.366,7.9641,0;8.5,24.4641,0;9.5,24.4641,0;9.5,21.4641,0;8.5,21.4641,0;9.366,14.9641,0;10.366,14.9641,0;10.366,8.9641,0;9.366,8.9641,0;8.5,23.4641,0;9.5,23.4641,0;9.5,22.4641,0;8.5,22.4641,0;9.366,13.9641,0;10.366,13.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,10.9641,0;9.366,10.9641,0;9.366,11.9641,0;10.366,11.9641,0;6,.9641,0;6,-.0359,0;7,-.0359,0;7,.9641,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;9.5,3.4641,0;4.75,.8971,0;10.25,.0311,0;
Duplicates	ChEBI184638_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184638_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184638_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184638_s0_p0.sdf