CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183121_s0_p7 (97979)

Formula C₄₇H₈₄NO₇P

MW 806.16

InChIKey CQIPPLYYEQYRAX-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 141

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 140

Rotat_Bonds 44

Unbranched_Chain 22

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 12.9

logP 12.8099

PSA 128.74

MR 243.529

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -403.80608

PM7_Total_Energy_ev -9338.10219

PM7_Electronic_Energy_ev -121175.9034

PM7_Dipole_Debye 8.4916

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.259

PM7_LUMO_Energy_ev 0.518

PM7_COSMO_Area_square_ang 835.45

PM7_COSMO_Volue_cubic_ang 1164.22

PM7_Electron_Affinity_ev -0.518

PM7_Ionization_Energy_ev 9.259

PM7_Energy_Gap_ev 9.777

PM7_Global_Hardness_ev 4.8885

PM7_Global_Softness_ev 0.20456172650097168

PM7_Chemical_Potential_ev -4.3705

PM7_Electronigativity_ev 4.3705

PM7_Back_Donation_Energy_ev -1.222125

PM7_Electrophilicity_ev 1.9536944103508234

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-icosoxy-propyl] phosphate

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

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

InChI 1/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45,48H2,1-2H3,(H,50,51)/f/h48H

InChI_3D 1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45,48H2,1-2H3,(H,50,51)/p+1/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-/t46-/m1/s1

AuxInfo 1/1/N:14,15,21,24,11,25,9,26,19,27,7,28,5,29,17,30,3,31,1,32,16,33,2,4,34,18,35,6,36,8,37,20,38,10,39,12,40,22,41,23,42,43,44,45,46,47,13,48,49,50,51,53,54,55,52,56/E:(50,51)/F:m/E:m/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s14;s12;s13s22;s15;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;;s41;s42;;;s45s46;s42;d13;;;s13s47;s43s45;s44;s46;d50s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;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;s48;s48;s48;/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;7.5,4.3301,0;-4.5,-4.3301,0;9,25.4641,0;-.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;6.5,4.3301,0;9,24.4641,0;9,23.4641,0;9,22.4641,0;9,21.4641,0;9,20.4641,0;9,19.4641,0;9,18.4641,0;9,17.4641,0;9,16.4641,0;9,15.4641,0;9,14.4641,0;9,13.4641,0;9,12.4641,0;9,11.4641,0;9,10.4641,0;9,9.4641,0;9,8.4641,0;9,7.4641,0;9,-2.5359,0;9,6.4641,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;9,-3.5359,0;8,5.1962,0;8,.4641,0;10,.4641,0;8,3.4641,0;9,5.4641,0;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;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.5,25.4641,0;9.5,25.4641,0;9,25.9641,0;-.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;6.5,4.8301,0;6.5,3.8301,0;9.5,24.4641,0;8.5,24.4641,0;9.5,23.4641,0;8.5,23.4641,0;9.5,22.4641,0;8.5,22.4641,0;9.5,21.4641,0;8.5,21.4641,0;8.5,20.4641,0;9.5,20.4641,0;8.5,19.4641,0;9.5,19.4641,0;8.5,18.4641,0;9.5,18.4641,0;8.5,17.4641,0;9.5,17.4641,0;8.5,16.4641,0;9.5,16.4641,0;8.5,15.4641,0;9.5,15.4641,0;8.5,14.4641,0;9.5,14.4641,0;8.5,13.4641,0;9.5,13.4641,0;8.5,12.4641,0;9.5,12.4641,0;8.5,11.4641,0;9.5,11.4641,0;8.5,10.4641,0;9.5,10.4641,0;8.5,9.4641,0;9.5,9.4641,0;8.5,8.4641,0;9.5,8.4641,0;8.5,7.4641,0;9.5,7.4641,0;8.5,-2.5359,0;9.5,-2.5359,0;8.5,6.4641,0;9.5,6.4641,0;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 ChEBI183121_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183121_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183121_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183121_s0_p7.sdf

Formula	C₄₇H₈₄NO₇P
MW	806.16
InChIKey	CQIPPLYYEQYRAX-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	141
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	140
Rotat_Bonds	44
Unbranched_Chain	22
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	12.9
logP	12.8099
PSA	128.74
MR	243.529
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-403.80608
PM7_Total_Energy_ev	-9338.10219
PM7_Electronic_Energy_ev	-121175.9034
PM7_Dipole_Debye	8.4916
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.259
PM7_LUMO_Energy_ev	0.518
PM7_COSMO_Area_square_ang	835.45
PM7_COSMO_Volue_cubic_ang	1164.22
PM7_Electron_Affinity_ev	-0.518
PM7_Ionization_Energy_ev	9.259
PM7_Energy_Gap_ev	9.777
PM7_Global_Hardness_ev	4.8885
PM7_Global_Softness_ev	0.20456172650097168
PM7_Chemical_Potential_ev	-4.3705
PM7_Electronigativity_ev	4.3705
PM7_Back_Donation_Energy_ev	-1.222125
PM7_Electrophilicity_ev	1.9536944103508234
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-icosoxy-propyl] phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CC/C=CC/C=CC/C=C/C/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45,48H2,1-2H3,(H,50,51)/f/h48H
InChI_3D	1S/C47H84NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-47(49)55-46(45-54-56(50,51)53-43-41-48)44-52-42-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,23-24,28,30,34,36,46H,3-4,6,8-10,12,14-16,18,20-22,25-27,29,31-33,35,37-45,48H2,1-2H3,(H,50,51)/p+1/b7-5-,13-11-,19-17-,24-23-,30-28-,36-34-/t46-/m1/s1
AuxInfo	1/1/N:14,15,21,24,11,25,9,26,19,27,7,28,5,29,17,30,3,31,1,32,16,33,2,4,34,18,35,6,36,8,37,20,38,10,39,12,40,22,41,23,42,43,44,45,46,47,13,48,49,50,51,53,54,55,52,56/E:(50,51)/F:m/E:m/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s14;s12;s13s22;s15;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40;;s41;s42;;;s45s46;s42;d13;;;s13s47;s43s45;s44;s46;d50s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s17;s17;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;s48;s48;s48;/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;7.5,4.3301,0;-4.5,-4.3301,0;9,25.4641,0;-.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;6.5,4.3301,0;9,24.4641,0;9,23.4641,0;9,22.4641,0;9,21.4641,0;9,20.4641,0;9,19.4641,0;9,18.4641,0;9,17.4641,0;9,16.4641,0;9,15.4641,0;9,14.4641,0;9,13.4641,0;9,12.4641,0;9,11.4641,0;9,10.4641,0;9,9.4641,0;9,8.4641,0;9,7.4641,0;9,-2.5359,0;9,6.4641,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;9,-3.5359,0;8,5.1962,0;8,.4641,0;10,.4641,0;8,3.4641,0;9,5.4641,0;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;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.5,25.4641,0;9.5,25.4641,0;9,25.9641,0;-.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;6.5,4.8301,0;6.5,3.8301,0;9.5,24.4641,0;8.5,24.4641,0;9.5,23.4641,0;8.5,23.4641,0;9.5,22.4641,0;8.5,22.4641,0;9.5,21.4641,0;8.5,21.4641,0;8.5,20.4641,0;9.5,20.4641,0;8.5,19.4641,0;9.5,19.4641,0;8.5,18.4641,0;9.5,18.4641,0;8.5,17.4641,0;9.5,17.4641,0;8.5,16.4641,0;9.5,16.4641,0;8.5,15.4641,0;9.5,15.4641,0;8.5,14.4641,0;9.5,14.4641,0;8.5,13.4641,0;9.5,13.4641,0;8.5,12.4641,0;9.5,12.4641,0;8.5,11.4641,0;9.5,11.4641,0;8.5,10.4641,0;9.5,10.4641,0;8.5,9.4641,0;9.5,9.4641,0;8.5,8.4641,0;9.5,8.4641,0;8.5,7.4641,0;9.5,7.4641,0;8.5,-2.5359,0;9.5,-2.5359,0;8.5,6.4641,0;9.5,6.4641,0;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	ChEBI183121_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183121_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183121_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183121_s0_p7.sdf