CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189911_s0_p7 (104027)

Formula C₅₁H₈₈NO₈P

MW 874.23

InChIKey OMJHXRCURSUQPC-JDVNFPLTNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 150

Number_Heavy_Atoms 61

Number_Rings 0

Number_Bonds 149

Rotat_Bonds 47

Unbranched_Chain 23

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 13.24

logP 13.6729

PSA 145.81

MR 262.483

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -443.41401

PM7_Total_Energy_ev -10178.50553

PM7_Electronic_Energy_ev -149430.39771

PM7_Dipole_Debye 6.46615

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.053

PM7_LUMO_Energy_ev -0.044

PM7_COSMO_Area_square_ang 807.79

PM7_COSMO_Volue_cubic_ang 1236.5

PM7_Electron_Affinity_ev 0.044

PM7_Ionization_Energy_ev 9.053

PM7_Energy_Gap_ev 9.009

PM7_Global_Hardness_ev 4.5045

PM7_Global_Softness_ev 0.22200022200022201

PM7_Chemical_Potential_ev -4.5485

PM7_Electronigativity_ev 4.5485

PM7_Back_Donation_Energy_ev -1.126125

PM7_Electrophilicity_ev 2.2964648962148964

OPENEYE_Name 2-azaniumylethyl [(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C51H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,31,33,37,39,49H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-36,38,40-48,52H2,1-2H3,(H,55,56)/f/h52H

InChI_3D 1S/C51H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,31,33,37,39,49H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-36,38,40-48,52H2,1-2H3,(H,55,56)/p+1/b8-6-,14-12-,19-17-,20-18-,27-25-,33-31-,39-37-/t49-/m1/s1

AuxInfo 1/1/N:18,17,30,24,34,11,38,9,39,22,35,7,31,5,26,20,13,3,14,1,27,19,32,36,2,40,4,42,21,44,6,46,8,45,23,43,10,41,12,37,25,33,28,29,47,48,49,50,51,15,16,52,53,54,55,56,57,59,60,58,61/E:(55,56)/F:m/E:m/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31;s32;s33;s34;s35s38;s36;s37;s40;s41;s42;s43;s44s45;;s47;;;s49s50;s47;d15;d16;;;s15s49;s16s51;s48;s50;d55s56s59s60;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;s49;s50;s50;s51;s52;s52;s52;/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;10,21.1962,0;9.134,20.6962,0;7.5,4.3301,0;9.134,6.6962,0;-4.5,-4.3301,0;10,29.1962,0;-.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;10,22.1962,0;9.134,19.6962,0;6.5,4.3301,0;9.134,7.6962,0;10,28.1962,0;10,23.1962,0;9.134,18.6962,0;9.134,8.6962,0;10,27.1962,0;10,24.1962,0;9.134,17.6962,0;9.134,9.6962,0;10,26.1962,0;10,25.1962,0;9.134,16.6962,0;9.134,10.6962,0;9.134,15.6962,0;9.134,11.6962,0;9.134,14.6962,0;9.134,12.6962,0;9.134,13.6962,0;16,5.1962,0;15,5.1962,0;9,5.1962,0;11,5.1962,0;10,5.1962,0;17,5.1962,0;8,3.4641,0;8.2679,6.1962,0;13,6.1962,0;13,4.1962,0;8,5.1962,0;10,6.1962,0;14,5.1962,0;12,5.1962,0;13,5.1962,0;.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;10.433,20.9462,0;8.701,20.9462,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,29.1962,0;10.5,29.1962,0;10,29.6962,0;-.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;5.5,4.8301,0;5.5,3.8301,0;9.5,22.1962,0;10.5,22.1962,0;9.634,19.6962,0;8.634,19.6962,0;6.5,3.8301,0;6.5,4.8301,0;8.634,7.6962,0;9.634,7.6962,0;10.5,28.1962,0;9.5,28.1962,0;9.5,23.1962,0;10.5,23.1962,0;9.634,18.6962,0;8.634,18.6962,0;8.634,8.6962,0;9.634,8.6962,0;10.5,27.1962,0;9.5,27.1962,0;9.5,24.1962,0;10.5,24.1962,0;9.634,17.6962,0;8.634,17.6962,0;8.634,9.6962,0;9.634,9.6962,0;10.5,26.1962,0;9.5,26.1962,0;9.5,25.1962,0;10.5,25.1962,0;9.634,16.6962,0;8.634,16.6962,0;8.634,10.6962,0;9.634,10.6962,0;9.634,15.6962,0;8.634,15.6962,0;8.634,11.6962,0;9.634,11.6962,0;9.634,14.6962,0;8.634,14.6962,0;8.634,12.6962,0;9.634,12.6962,0;9.634,13.6962,0;8.634,13.6962,0;16,5.6962,0;16,4.6962,0;15,4.6962,0;15,5.6962,0;9,4.6962,0;9,5.6962,0;11,5.6962,0;11,4.6962,0;10,4.6962,0;17,5.6962,0;17,4.6962,0;17.5,5.1962,0;

Duplicates ChEBI189911_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189911_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189911_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189911_s0_p7.sdf

Formula	C₅₁H₈₈NO₈P
MW	874.23
InChIKey	OMJHXRCURSUQPC-JDVNFPLTNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	150
Number_Heavy_Atoms	61
Number_Rings	0
Number_Bonds	149
Rotat_Bonds	47
Unbranched_Chain	23
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	13.24
logP	13.6729
PSA	145.81
MR	262.483
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-443.41401
PM7_Total_Energy_ev	-10178.50553
PM7_Electronic_Energy_ev	-149430.39771
PM7_Dipole_Debye	6.46615
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.053
PM7_LUMO_Energy_ev	-0.044
PM7_COSMO_Area_square_ang	807.79
PM7_COSMO_Volue_cubic_ang	1236.5
PM7_Electron_Affinity_ev	0.044
PM7_Ionization_Energy_ev	9.053
PM7_Energy_Gap_ev	9.009
PM7_Global_Hardness_ev	4.5045
PM7_Global_Softness_ev	0.22200022200022201
PM7_Chemical_Potential_ev	-4.5485
PM7_Electronigativity_ev	4.5485
PM7_Back_Donation_Energy_ev	-1.126125
PM7_Electrophilicity_ev	2.2964648962148964
OPENEYE_Name	2-azaniumylethyl [(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(~{Z})-tetracos-15-enoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[NH3+])OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCC[NH3+])O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C51H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,31,33,37,39,49H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-36,38,40-48,52H2,1-2H3,(H,55,56)/f/h52H
InChI_3D	1S/C51H88NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-51(54)60-49(48-59-61(55,56)58-46-45-52)47-57-50(53)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-20,25,27,31,33,37,39,49H,3-5,7,9-11,13,15-16,21-24,26,28-30,32,34-36,38,40-48,52H2,1-2H3,(H,55,56)/p+1/b8-6-,14-12-,19-17-,20-18-,27-25-,33-31-,39-37-/t49-/m1/s1
AuxInfo	1/1/N:18,17,30,24,34,11,38,9,39,22,35,7,31,5,26,20,13,3,14,1,27,19,32,36,2,40,4,42,21,44,6,46,8,45,23,43,10,41,12,37,25,33,28,29,47,48,49,50,51,15,16,52,53,54,55,56,57,59,60,58,61/E:(55,56)/F:m/E:m/rA:149cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31;s32;s33;s34;s35s38;s36;s37;s40;s41;s42;s43;s44s45;;s47;;;s49s50;s47;d15;d16;;;s15s49;s16s51;s48;s50;d55s56s59s60;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;s49;s50;s50;s51;s52;s52;s52;/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;10,21.1962,0;9.134,20.6962,0;7.5,4.3301,0;9.134,6.6962,0;-4.5,-4.3301,0;10,29.1962,0;-.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;10,22.1962,0;9.134,19.6962,0;6.5,4.3301,0;9.134,7.6962,0;10,28.1962,0;10,23.1962,0;9.134,18.6962,0;9.134,8.6962,0;10,27.1962,0;10,24.1962,0;9.134,17.6962,0;9.134,9.6962,0;10,26.1962,0;10,25.1962,0;9.134,16.6962,0;9.134,10.6962,0;9.134,15.6962,0;9.134,11.6962,0;9.134,14.6962,0;9.134,12.6962,0;9.134,13.6962,0;16,5.1962,0;15,5.1962,0;9,5.1962,0;11,5.1962,0;10,5.1962,0;17,5.1962,0;8,3.4641,0;8.2679,6.1962,0;13,6.1962,0;13,4.1962,0;8,5.1962,0;10,6.1962,0;14,5.1962,0;12,5.1962,0;13,5.1962,0;.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;10.433,20.9462,0;8.701,20.9462,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,29.1962,0;10.5,29.1962,0;10,29.6962,0;-.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;5.5,4.8301,0;5.5,3.8301,0;9.5,22.1962,0;10.5,22.1962,0;9.634,19.6962,0;8.634,19.6962,0;6.5,3.8301,0;6.5,4.8301,0;8.634,7.6962,0;9.634,7.6962,0;10.5,28.1962,0;9.5,28.1962,0;9.5,23.1962,0;10.5,23.1962,0;9.634,18.6962,0;8.634,18.6962,0;8.634,8.6962,0;9.634,8.6962,0;10.5,27.1962,0;9.5,27.1962,0;9.5,24.1962,0;10.5,24.1962,0;9.634,17.6962,0;8.634,17.6962,0;8.634,9.6962,0;9.634,9.6962,0;10.5,26.1962,0;9.5,26.1962,0;9.5,25.1962,0;10.5,25.1962,0;9.634,16.6962,0;8.634,16.6962,0;8.634,10.6962,0;9.634,10.6962,0;9.634,15.6962,0;8.634,15.6962,0;8.634,11.6962,0;9.634,11.6962,0;9.634,14.6962,0;8.634,14.6962,0;8.634,12.6962,0;9.634,12.6962,0;9.634,13.6962,0;8.634,13.6962,0;16,5.6962,0;16,4.6962,0;15,4.6962,0;15,5.6962,0;9,4.6962,0;9,5.6962,0;11,5.6962,0;11,4.6962,0;10,4.6962,0;17,5.6962,0;17,4.6962,0;17.5,5.1962,0;
Duplicates	ChEBI189911_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189911_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189911_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189911_s0_p7.sdf