CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185895_s0_p7 (100479)

Formula C₄₉H₈₄NO₈P

MW 846.18

InChIKey DUYKPFAJHGJYBH-VQOIMOGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 144

Number_Heavy_Atoms 59

Number_Rings 0

Number_Bonds 143

Rotat_Bonds 45

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 12.25

logP 12.8927

PSA 145.81

MR 252.869

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -447.09386

PM7_Total_Energy_ev -9878.93435

PM7_Electronic_Energy_ev -146250.59606

PM7_Dipole_Debye 10.23118

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.681

PM7_LUMO_Energy_ev 0.475

PM7_COSMO_Area_square_ang 720.95

PM7_COSMO_Volue_cubic_ang 1237.77

PM7_Electron_Affinity_ev -0.475

PM7_Ionization_Energy_ev 8.681

PM7_Energy_Gap_ev 9.156

PM7_Global_Hardness_ev 4.578

PM7_Global_Softness_ev 0.218435998252512

PM7_Chemical_Potential_ev -4.103

PM7_Electronigativity_ev 4.103

PM7_Back_Donation_Energy_ev -1.1445

PM7_Electrophilicity_ev 1.8386423110528616

OPENEYE_Name 2-azaniumylethyl [(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-[(~{Z})-docos-11-enoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]

Canonical_SMILES CCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C49H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23-24,26,30,32,36,38,47H,3-5,7,9-11,13,15-17,19,22,25,27-29,31,33-35,37,39-46,50H2,1-2H3,(H,53,54)/f/h50H

InChI_3D 1S/C49H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23-24,26,30,32,36,38,47H,3-5,7,9-11,13,15-17,19,22,25,27-29,31,33-35,37,39-46,50H2,1-2H3,(H,53,54)/p+1/b8-6-,14-12-,20-18-,23-21-,26-24-,32-30-,38-36-/t47-/m1/s1

AuxInfo 1/1/N:18,17,30,24,34,11,38,9,42,22,44,7,40,5,36,20,32,3,27,1,14,19,13,2,26,4,31,21,35,6,39,8,43,23,41,10,37,12,33,25,28,29,45,46,47,48,49,15,16,50,51,52,53,54,55,57,58,56,59/E:(53,54)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s25;s18;s26;s27;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s41;s40s42;;s45;;;s47s48;s45;d15;d16;;;s15s47;s16s49;s46;s48;d53s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s50;s50;/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;9.866,15.9641,0;9,16.4641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;9,26.4641,0;-.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;9.866,14.9641,0;9,17.4641,0;9.866,6.9641,0;6.5,4.3301,0;9,25.4641,0;9.866,13.9641,0;9,18.4641,0;9.866,7.9641,0;9,24.4641,0;9.866,12.9641,0;9,19.4641,0;9.866,8.9641,0;9,23.4641,0;9.866,11.9641,0;9,20.4641,0;9.866,9.9641,0;9,22.4641,0;9.866,10.9641,0;9,21.4641,0;9,-2.5359,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;9,-3.5359,0;10.7321,5.4641,0;8,5.1962,0;8,.4641,0;10,.4641,0;9,5.4641,0;8,3.4641,0;9,-.5359,0;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;10.299,16.2141,0;8.567,16.2141,0;-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;-.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;9.366,14.9641,0;10.366,14.9641,0;9.5,17.4641,0;8.5,17.4641,0;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;9.366,13.9641,0;10.366,13.9641,0;9.5,18.4641,0;8.5,18.4641,0;10.366,7.9641,0;9.366,7.9641,0;8.5,24.4641,0;9.5,24.4641,0;9.366,12.9641,0;10.366,12.9641,0;9.5,19.4641,0;8.5,19.4641,0;10.366,8.9641,0;9.366,8.9641,0;8.5,23.4641,0;9.5,23.4641,0;9.366,11.9641,0;10.366,11.9641,0;9.5,20.4641,0;8.5,20.4641,0;10.366,9.9641,0;9.366,9.9641,0;8.5,22.4641,0;9.5,22.4641,0;9.366,10.9641,0;10.366,10.9641,0;9.5,21.4641,0;8.5,21.4641,0;8.5,-2.5359,0;9.5,-2.5359,0;9.5,-1.5359,0;8.5,-1.5359,0;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;8.5,-3.5359,0;9.5,-3.5359,0;9,-4.0359,0;

Duplicates ChEBI185895_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185895_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185895_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185895_s0_p7.sdf

Formula	C₄₉H₈₄NO₈P
MW	846.18
InChIKey	DUYKPFAJHGJYBH-VQOIMOGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	144
Number_Heavy_Atoms	59
Number_Rings	0
Number_Bonds	143
Rotat_Bonds	45
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	12.25
logP	12.8927
PSA	145.81
MR	252.869
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-447.09386
PM7_Total_Energy_ev	-9878.93435
PM7_Electronic_Energy_ev	-146250.59606
PM7_Dipole_Debye	10.23118
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.681
PM7_LUMO_Energy_ev	0.475
PM7_COSMO_Area_square_ang	720.95
PM7_COSMO_Volue_cubic_ang	1237.77
PM7_Electron_Affinity_ev	-0.475
PM7_Ionization_Energy_ev	8.681
PM7_Energy_Gap_ev	9.156
PM7_Global_Hardness_ev	4.578
PM7_Global_Softness_ev	0.218435998252512
PM7_Chemical_Potential_ev	-4.103
PM7_Electronigativity_ev	4.103
PM7_Back_Donation_Energy_ev	-1.1445
PM7_Electrophilicity_ev	1.8386423110528616
OPENEYE_Name	2-azaniumylethyl [(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-[(~{Z})-docos-11-enoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C49H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23-24,26,30,32,36,38,47H,3-5,7,9-11,13,15-17,19,22,25,27-29,31,33-35,37,39-46,50H2,1-2H3,(H,53,54)/f/h50H
InChI_3D	1S/C49H84NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,18,20-21,23-24,26,30,32,36,38,47H,3-5,7,9-11,13,15-17,19,22,25,27-29,31,33-35,37,39-46,50H2,1-2H3,(H,53,54)/p+1/b8-6-,14-12-,20-18-,23-21-,26-24-,32-30-,38-36-/t47-/m1/s1
AuxInfo	1/1/N:18,17,30,24,34,11,38,9,42,22,44,7,40,5,36,20,32,3,27,1,14,19,13,2,26,4,31,21,35,6,39,8,43,23,41,10,37,12,33,25,28,29,45,46,47,48,49,15,16,50,51,52,53,54,55,57,58,56,59/E:(53,54)/F:m/E:m/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s25;s18;s26;s27;s28;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39s41;s40s42;;s45;;;s47s48;s45;d15;d16;;;s15s47;s16s49;s46;s48;d53s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;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;s42;s43;s43;s44;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s50;s50;s50;/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;9.866,15.9641,0;9,16.4641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;9,26.4641,0;-.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;9.866,14.9641,0;9,17.4641,0;9.866,6.9641,0;6.5,4.3301,0;9,25.4641,0;9.866,13.9641,0;9,18.4641,0;9.866,7.9641,0;9,24.4641,0;9.866,12.9641,0;9,19.4641,0;9.866,8.9641,0;9,23.4641,0;9.866,11.9641,0;9,20.4641,0;9.866,9.9641,0;9,22.4641,0;9.866,10.9641,0;9,21.4641,0;9,-2.5359,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;9,-3.5359,0;10.7321,5.4641,0;8,5.1962,0;8,.4641,0;10,.4641,0;9,5.4641,0;8,3.4641,0;9,-.5359,0;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;10.299,16.2141,0;8.567,16.2141,0;-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;-.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;9.366,14.9641,0;10.366,14.9641,0;9.5,17.4641,0;8.5,17.4641,0;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;9.366,13.9641,0;10.366,13.9641,0;9.5,18.4641,0;8.5,18.4641,0;10.366,7.9641,0;9.366,7.9641,0;8.5,24.4641,0;9.5,24.4641,0;9.366,12.9641,0;10.366,12.9641,0;9.5,19.4641,0;8.5,19.4641,0;10.366,8.9641,0;9.366,8.9641,0;8.5,23.4641,0;9.5,23.4641,0;9.366,11.9641,0;10.366,11.9641,0;9.5,20.4641,0;8.5,20.4641,0;10.366,9.9641,0;9.366,9.9641,0;8.5,22.4641,0;9.5,22.4641,0;9.366,10.9641,0;10.366,10.9641,0;9.5,21.4641,0;8.5,21.4641,0;8.5,-2.5359,0;9.5,-2.5359,0;9.5,-1.5359,0;8.5,-1.5359,0;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;8.5,-3.5359,0;9.5,-3.5359,0;9,-4.0359,0;
Duplicates	ChEBI185895_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185895_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185895_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185895_s0_p7.sdf