CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187042_s0_p7 (101501)

Formula C₄₅H₇₂NO₈P

MW 786.04

InChIKey ONSVAFNPEAEPSP-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 128

Number_Heavy_Atoms 55

Number_Rings 0

Number_Bonds 127

Rotat_Bonds 39

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 8.97

logP 10.8843

PSA 145.81

MR 232.693

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -349.60073

PM7_Total_Energy_ev -9222.86244

PM7_Electronic_Energy_ev -126502.72536

PM7_Dipole_Debye 20.76177

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.017

PM7_LUMO_Energy_ev -0.542

PM7_COSMO_Area_square_ang 708.52

PM7_COSMO_Volue_cubic_ang 1105.74

PM7_Electron_Affinity_ev 0.542

PM7_Ionization_Energy_ev 8.017

PM7_Energy_Gap_ev 7.475

PM7_Global_Hardness_ev 3.7375

PM7_Global_Softness_ev 0.26755852842809363

PM7_Chemical_Potential_ev -4.2795

PM7_Electronigativity_ev 4.2795

PM7_Back_Donation_Energy_ev -0.934375

PM7_Electrophilicity_ev 2.4500495317725752

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-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] phosphate

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

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCC(=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/C45H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26-29,32,34,43H,3-4,6,8-10,15-16,20,24-25,30-31,33,35-42,46H2,1-2H3,(H,49,50)/f/h46H

InChI_3D 1S/C45H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26-29,32,34,43H,3-4,6,8-10,15-16,20,24-25,30-31,33,35-42,46H2,1-2H3,(H,49,50)/p+1/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t43-/m1/s1

AuxInfo 1/1/N:21,22,30,36,15,40,11,38,26,33,7,18,5,14,24,29,3,10,1,23,2,4,9,25,28,6,13,8,17,27,32,12,37,16,39,31,34,35,41,42,43,44,45,19,20,46,47,48,49,50,51,53,54,52,55/E:(49,50)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;w11;w12;w13;w14;;;;;s1s2;s3s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16;s17;s18;s19;s20s31;s22;s32;s33;s34s37;s36s38;;s41;;;s43s44;s41;d19;d20;;;s19s43;s20s45;s42;s44;d49s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;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;s46;s46;s46;/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;9,13.4641,0;8.134,13.9641,0;-5,-1.7321,0;4,3.4641,0;9,11.4641,0;8.134,15.9641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,10.9641,0;7.2679,16.4641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;7.2679,21.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;9,12.4641,0;8.134,14.9641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,9.9641,0;7.2679,17.4641,0;9.866,6.9641,0;6.5,4.3301,0;7.2679,20.4641,0;9.866,8.9641,0;7.2679,18.4641,0;9.866,7.9641,0;7.2679,19.4641,0;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;9.433,13.7141,0;7.701,13.7141,0;-5.25,-1.299,0;4.25,3.0311,0;8.567,11.2141,0;8.567,16.2141,0;-6,-2.5981,0;4.25,4.7631,0;10.299,11.2141,0;6.8349,16.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;7.7679,21.4641,0;6.7679,21.4641,0;7.2679,21.9641,0;-.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;8.5,12.4641,0;9.5,12.4641,0;8.634,14.9641,0;7.634,14.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.366,9.9641,0;10.366,9.9641,0;7.7679,17.4641,0;6.7679,17.4641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;6.7679,20.4641,0;7.7679,20.4641,0;9.366,8.9641,0;10.366,8.9641,0;7.7679,18.4641,0;6.7679,18.4641,0;10.366,7.9641,0;9.366,7.9641,0;6.7679,19.4641,0;7.7679,19.4641,0;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 ChEBI187042_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187042_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187042_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187042_s0_p7.sdf

Formula	C₄₅H₇₂NO₈P
MW	786.04
InChIKey	ONSVAFNPEAEPSP-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	128
Number_Heavy_Atoms	55
Number_Rings	0
Number_Bonds	127
Rotat_Bonds	39
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	8.97
logP	10.8843
PSA	145.81
MR	232.693
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-349.60073
PM7_Total_Energy_ev	-9222.86244
PM7_Electronic_Energy_ev	-126502.72536
PM7_Dipole_Debye	20.76177
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.017
PM7_LUMO_Energy_ev	-0.542
PM7_COSMO_Area_square_ang	708.52
PM7_COSMO_Volue_cubic_ang	1105.74
PM7_Electron_Affinity_ev	0.542
PM7_Ionization_Energy_ev	8.017
PM7_Energy_Gap_ev	7.475
PM7_Global_Hardness_ev	3.7375
PM7_Global_Softness_ev	0.26755852842809363
PM7_Chemical_Potential_ev	-4.2795
PM7_Electronigativity_ev	4.2795
PM7_Back_Donation_Energy_ev	-0.934375
PM7_Electrophilicity_ev	2.4500495317725752
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-[(6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCC=CCC=CCC=CCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCC(=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/C45H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26-29,32,34,43H,3-4,6,8-10,15-16,20,24-25,30-31,33,35-42,46H2,1-2H3,(H,49,50)/f/h46H
InChI_3D	1S/C45H72NO8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-38-45(48)54-43(42-53-55(49,50)52-40-39-46)41-51-44(47)37-35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-19,21-23,26-29,32,34,43H,3-4,6,8-10,15-16,20,24-25,30-31,33,35-42,46H2,1-2H3,(H,49,50)/p+1/b7-5-,13-11-,14-12-,19-17-,22-21-,23-18-,28-26-,29-27-,34-32-/t43-/m1/s1
AuxInfo	1/1/N:21,22,30,36,15,40,11,38,26,33,7,18,5,14,24,29,3,10,1,23,2,4,9,25,28,6,13,8,17,27,32,12,37,16,39,31,34,35,41,42,43,44,45,19,20,46,47,48,49,50,51,53,54,52,55/E:(49,50)/F:m/E:m/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;w11;w12;w13;w14;;;;;s1s2;s3s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16;s17;s18;s19;s20s31;s22;s32;s33;s34s37;s36s38;;s41;;;s43s44;s41;d19;d20;;;s19s43;s20s45;s42;s44;d49s50s53s54;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;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;s46;s46;s46;/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;9,13.4641,0;8.134,13.9641,0;-5,-1.7321,0;4,3.4641,0;9,11.4641,0;8.134,15.9641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,10.9641,0;7.2679,16.4641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;7.2679,21.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;9,12.4641,0;8.134,14.9641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,9.9641,0;7.2679,17.4641,0;9.866,6.9641,0;6.5,4.3301,0;7.2679,20.4641,0;9.866,8.9641,0;7.2679,18.4641,0;9.866,7.9641,0;7.2679,19.4641,0;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;9.433,13.7141,0;7.701,13.7141,0;-5.25,-1.299,0;4.25,3.0311,0;8.567,11.2141,0;8.567,16.2141,0;-6,-2.5981,0;4.25,4.7631,0;10.299,11.2141,0;6.8349,16.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;7.7679,21.4641,0;6.7679,21.4641,0;7.2679,21.9641,0;-.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;8.5,12.4641,0;9.5,12.4641,0;8.634,14.9641,0;7.634,14.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.366,9.9641,0;10.366,9.9641,0;7.7679,17.4641,0;6.7679,17.4641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;6.7679,20.4641,0;7.7679,20.4641,0;9.366,8.9641,0;10.366,8.9641,0;7.7679,18.4641,0;6.7679,18.4641,0;10.366,7.9641,0;9.366,7.9641,0;6.7679,19.4641,0;7.7679,19.4641,0;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	ChEBI187042_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187042_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187042_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187000-0000187249/ChEBI187042_s0_p7.sdf