CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190161_s0_p7 (104243)

Formula C₄₃H₇₄NO₇P

MW 748.03

InChIKey VGXSEFHXUNWPHA-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 39

Unbranched_Chain 20

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 9.94

logP 11.3731

PSA 128.74

MR 223.827

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -366.15526

PM7_Total_Energy_ev -8710.58544

PM7_Electronic_Energy_ev -120004.63509

PM7_Dipole_Debye 10.59768

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.918

PM7_LUMO_Energy_ev 0.831

PM7_COSMO_Area_square_ang 671.22

PM7_COSMO_Volue_cubic_ang 1081.76

PM7_Electron_Affinity_ev -0.831

PM7_Ionization_Energy_ev 8.918

PM7_Energy_Gap_ev 9.749

PM7_Global_Hardness_ev 4.8745

PM7_Global_Softness_ev 0.20514924607652066

PM7_Chemical_Potential_ev -4.0435

PM7_Electronigativity_ev 4.0435

PM7_Back_Donation_Energy_ev -1.218625

PM7_Electrophilicity_ev 1.677084034259924

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]propyl] phosphate

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

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

InChI 1/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,35,38,42H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/f/h44H

InChI_3D 1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,35,38,42H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/p+1/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-,38-35-/t42-/m1/s1

AuxInfo 1/1/N:16,17,22,28,9,33,7,37,20,38,5,35,3,31,18,25,1,12,2,11,19,4,24,6,30,21,34,8,36,10,32,23,26,29,13,27,39,14,40,41,42,43,15,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;w13;;;;s1s3;s2s4;s5s7;s6s8;s9s16;s10;s11;s12;s13;s15;s17;s23s27;s24;s25;s26;s28;s30;s31;s32s34;s33;s35s37;;s39;;;s41s42;s39;d15;;;s14s41;s15s43;s40;s42;d46s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;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;s44;s44;s44;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-1,5.1962,0;-2.5,-4.3301,0;-14.9282,-10.4641,0;-14.9282,-11.4641,0;-8.866,-6.9641,0;-8.866,-5.9641,0;-6.5,-4.3301,0;-2,6.9282,0;-21.8564,-15.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3.5,-4.3301,0;-14.0622,-9.9641,0;-15.7942,-11.9641,0;-9.732,-7.4641,0;-5.5,-4.3301,0;-20.9904,-14.9641,0;-4.5,-4.3301,0;-13.1961,-9.4641,0;-16.6602,-12.4641,0;-10.5981,-7.9641,0;-20.1244,-14.4641,0;-12.3301,-8.9641,0;-17.5263,-12.9641,0;-11.4641,-8.4641,0;-19.2583,-13.9641,0;-18.3923,-13.4641,0;-8,2.5359,0;-8,1.5359,0;-8,-4.4641,0;-8,-2.4641,0;-8,-3.4641,0;-8,3.5359,0;-7,-5.1962,0;-7,-.4641,0;-9,-.4641,0;-8,-5.4641,0;-7,-3.4641,0;-8,.5359,0;-8,-1.4641,0;-8,-.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-2,4.3301,0;-2.25,-3.0311,0;-.5,5.1962,0;-2.25,-4.7631,0;-15.3612,-10.2141,0;-14.4952,-11.7141,0;-8.433,-7.2141,0;-9.299,-5.7141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-22.1064,-15.0311,0;-21.6064,-15.8971,0;-22.2894,-15.7141,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.5,-3.8301,0;-3.5,-4.8301,0;-13.8122,-10.3971,0;-14.3122,-9.5311,0;-16.0442,-11.5311,0;-15.5442,-12.3971,0;-9.982,-7.0311,0;-9.482,-7.8971,0;-5.5,-4.8301,0;-5.5,-3.8301,0;-20.7404,-15.3971,0;-21.2404,-14.5311,0;-4.5,-3.8301,0;-4.5,-4.8301,0;-12.9461,-9.8971,0;-13.4461,-9.0311,0;-16.9102,-12.0311,0;-16.4102,-12.8971,0;-10.8481,-7.5311,0;-10.3481,-8.3971,0;-19.8744,-14.8971,0;-20.3744,-14.0311,0;-12.0801,-9.3971,0;-12.5801,-8.5311,0;-17.7763,-12.5311,0;-17.2763,-13.3971,0;-11.7141,-8.0311,0;-11.2141,-8.8971,0;-19.0083,-14.3971,0;-19.5083,-13.5311,0;-18.6423,-13.0311,0;-18.1423,-13.8971,0;-7.5,2.5359,0;-8.5,2.5359,0;-8.5,1.5359,0;-7.5,1.5359,0;-8.5,-4.4641,0;-7.5,-4.4641,0;-7.5,-2.4641,0;-8.5,-2.4641,0;-8.5,-3.4641,0;-7.5,3.5359,0;-8.5,3.5359,0;-8,4.0359,0;

Duplicates ChEBI190161_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190161_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190161_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190161_s0_p7.sdf

Formula	C₄₃H₇₄NO₇P
MW	748.03
InChIKey	VGXSEFHXUNWPHA-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	39
Unbranched_Chain	20
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	9.94
logP	11.3731
PSA	128.74
MR	223.827
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-366.15526
PM7_Total_Energy_ev	-8710.58544
PM7_Electronic_Energy_ev	-120004.63509
PM7_Dipole_Debye	10.59768
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.918
PM7_LUMO_Energy_ev	0.831
PM7_COSMO_Area_square_ang	671.22
PM7_COSMO_Volue_cubic_ang	1081.76
PM7_Electron_Affinity_ev	-0.831
PM7_Ionization_Energy_ev	8.918
PM7_Energy_Gap_ev	9.749
PM7_Global_Hardness_ev	4.8745
PM7_Global_Softness_ev	0.20514924607652066
PM7_Chemical_Potential_ev	-4.0435
PM7_Electronigativity_ev	4.0435
PM7_Back_Donation_Energy_ev	-1.218625
PM7_Electrophilicity_ev	1.677084034259924
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(1~{Z},9~{Z})-octadeca-1,9-dienoxy]propyl] phosphate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[NH3+])CC=CCC=CCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCC/C=COC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=C/CC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,35,38,42H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/f/h44H
InChI_3D	1S/C43H74NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-43(45)51-42(41-50-52(46,47)49-39-37-44)40-48-38-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,35,38,42H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-34,36-37,39-41,44H2,1-2H3,(H,46,47)/p+1/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-,38-35-/t42-/m1/s1
AuxInfo	1/1/N:16,17,22,28,9,33,7,37,20,38,5,35,3,31,18,25,1,12,2,11,19,4,24,6,30,21,34,8,36,10,32,23,26,29,13,27,39,14,40,41,42,43,15,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;w13;;;;s1s3;s2s4;s5s7;s6s8;s9s16;s10;s11;s12;s13;s15;s17;s23s27;s24;s25;s26;s28;s30;s31;s32s34;s33;s35s37;;s39;;;s41s42;s39;d15;;;s14s41;s15s43;s40;s42;d46s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s16;s16;s16;s17;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;s44;s44;s44;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;-2,-3.4641,0;-1,5.1962,0;-2.5,-4.3301,0;-14.9282,-10.4641,0;-14.9282,-11.4641,0;-8.866,-6.9641,0;-8.866,-5.9641,0;-6.5,-4.3301,0;-2,6.9282,0;-21.8564,-15.4641,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;-1,-3.4641,0;-1.5,6.0622,0;-3.5,-4.3301,0;-14.0622,-9.9641,0;-15.7942,-11.9641,0;-9.732,-7.4641,0;-5.5,-4.3301,0;-20.9904,-14.9641,0;-4.5,-4.3301,0;-13.1961,-9.4641,0;-16.6602,-12.4641,0;-10.5981,-7.9641,0;-20.1244,-14.4641,0;-12.3301,-8.9641,0;-17.5263,-12.9641,0;-11.4641,-8.4641,0;-19.2583,-13.9641,0;-18.3923,-13.4641,0;-8,2.5359,0;-8,1.5359,0;-8,-4.4641,0;-8,-2.4641,0;-8,-3.4641,0;-8,3.5359,0;-7,-5.1962,0;-7,-.4641,0;-9,-.4641,0;-8,-5.4641,0;-7,-3.4641,0;-8,.5359,0;-8,-1.4641,0;-8,-.4641,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;.25,-3.8971,0;-2,4.3301,0;-2.25,-3.0311,0;-.5,5.1962,0;-2.25,-4.7631,0;-15.3612,-10.2141,0;-14.4952,-11.7141,0;-8.433,-7.2141,0;-9.299,-5.7141,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-22.1064,-15.0311,0;-21.6064,-15.8971,0;-22.2894,-15.7141,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;-1,-2.9641,0;-1,-3.9641,0;-1.933,5.8122,0;-1.067,6.3122,0;-3.5,-3.8301,0;-3.5,-4.8301,0;-13.8122,-10.3971,0;-14.3122,-9.5311,0;-16.0442,-11.5311,0;-15.5442,-12.3971,0;-9.982,-7.0311,0;-9.482,-7.8971,0;-5.5,-4.8301,0;-5.5,-3.8301,0;-20.7404,-15.3971,0;-21.2404,-14.5311,0;-4.5,-3.8301,0;-4.5,-4.8301,0;-12.9461,-9.8971,0;-13.4461,-9.0311,0;-16.9102,-12.0311,0;-16.4102,-12.8971,0;-10.8481,-7.5311,0;-10.3481,-8.3971,0;-19.8744,-14.8971,0;-20.3744,-14.0311,0;-12.0801,-9.3971,0;-12.5801,-8.5311,0;-17.7763,-12.5311,0;-17.2763,-13.3971,0;-11.7141,-8.0311,0;-11.2141,-8.8971,0;-19.0083,-14.3971,0;-19.5083,-13.5311,0;-18.6423,-13.0311,0;-18.1423,-13.8971,0;-7.5,2.5359,0;-8.5,2.5359,0;-8.5,1.5359,0;-7.5,1.5359,0;-8.5,-4.4641,0;-7.5,-4.4641,0;-7.5,-2.4641,0;-8.5,-2.4641,0;-8.5,-3.4641,0;-7.5,3.5359,0;-8.5,3.5359,0;-8,4.0359,0;
Duplicates	ChEBI190161_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190161_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190161_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190161_s0_p7.sdf