CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190163_s0_p7 (104247)

Formula C₄₅H₇₈NO₇P

MW 776.09

InChIKey FTSKHGJWLNUZOB-UXVJKGHBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 41

Unbranched_Chain 21

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 10.93

logP 12.1533

PSA 128.74

MR 233.441

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -371.38437

PM7_Total_Energy_ev -9010.54402

PM7_Electronic_Energy_ev -119817.96168

PM7_Dipole_Debye 9.80447

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.906

PM7_LUMO_Energy_ev 0.523

PM7_COSMO_Area_square_ang 761.3

PM7_COSMO_Volue_cubic_ang 1131.27

PM7_Electron_Affinity_ev -0.523

PM7_Ionization_Energy_ev 8.906

PM7_Energy_Gap_ev 9.429

PM7_Global_Hardness_ev 4.7145

PM7_Global_Softness_ev 0.21211157068618094

PM7_Chemical_Potential_ev -4.1915

PM7_Electronigativity_ev 4.1915

PM7_Back_Donation_Energy_ev -1.178625

PM7_Electrophilicity_ev 1.8632593329091103

OPENEYE_Name 2-azaniumylethyl [(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]propyl] phosphate

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

Canonical_SMILES CCCCCC/C=CCCCCCCCC/C=COC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O

InChI 1/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22-23,26,28,32,34,37,40,44H,3-10,12,15,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/f/h46H

InChI_3D 1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22-23,26,28,32,34,37,40,44H,3-10,12,15,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/p+1/b13-11-,16-14-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1

AuxInfo 1/1/N:16,17,28,29,34,35,30,36,23,31,10,24,8,11,21,12,6,25,4,32,19,2,1,18,37,3,39,5,40,20,38,7,33,9,26,22,13,27,41,14,42,43,44,45,15,46,47,48,49,50,52,53,51,54/E:(48,49)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;w13;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13;s15s22;s16;s17;s23;s24;s25;s26;s28s30;s29;s31s35;s32;s33;s37;s38s39;;s41;;;s43s44;s41;d15;;;s14s43;s15s45;s42;s44;d48s49s52s53;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;s43;s44;s44;s45;s46;s46;s46;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,3.4641,0;1,-5.1962,0;-2.5,4.3301,0;2,-5.1962,0;-2.0359,19.7942,0;-2.9019,19.2942,0;-2.9019,10.2942,0;-3.7679,9.7942,0;-4,6.9282,0;4.5,-9.5263,0;-2.0359,25.7942,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-3,5.1962,0;2.5,-6.0622,0;-2.0359,20.7942,0;-2.9019,18.2942,0;-2.9019,11.2942,0;-3.5,6.0622,0;4,-8.6603,0;-2.0359,24.7942,0;3,-6.9282,0;-2.0359,21.7942,0;-2.9019,17.2942,0;-2.9019,12.2942,0;3.5,-7.7942,0;-2.0359,23.7942,0;-2.0359,22.7942,0;-2.9019,16.2942,0;-2.9019,13.2942,0;-2.9019,15.2942,0;-2.9019,14.2942,0;-10.6962,4.7942,0;-9.8301,5.2942,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-11.5622,4.2942,0;-3.5,7.7942,0;-7.5981,5.4282,0;-8.5981,7.1603,0;-3.7679,8.7942,0;-5,6.9282,0;-8.9641,5.7942,0;-7.2321,6.7942,0;-8.0981,6.2942,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-3.5,3.4641,0;.75,-5.6292,0;-2,4.3301,0;2.25,-4.7631,0;-1.6029,19.5442,0;-3.3349,19.5442,0;-2.4689,10.0442,0;-4.201,10.0442,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-2.5359,25.7942,0;-1.5359,25.7942,0;-2.0359,26.2942,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;-3.433,4.9462,0;-2.567,5.4462,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.5359,20.7942,0;-1.5359,20.7942,0;-2.4019,18.2942,0;-3.4019,18.2942,0;-3.4019,11.2942,0;-2.4019,11.2942,0;-3.067,6.3122,0;-3.933,5.8122,0;4.433,-8.4103,0;3.567,-8.9103,0;-1.5359,24.7942,0;-2.5359,24.7942,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.5359,21.7942,0;-1.5359,21.7942,0;-2.4019,17.2942,0;-3.4019,17.2942,0;-3.4019,12.2942,0;-2.4019,12.2942,0;3.933,-7.5442,0;3.067,-8.0442,0;-1.5359,23.7942,0;-2.5359,23.7942,0;-2.5359,22.7942,0;-1.5359,22.7942,0;-2.4019,16.2942,0;-3.4019,16.2942,0;-3.4019,13.2942,0;-2.4019,13.2942,0;-2.4019,15.2942,0;-3.4019,15.2942,0;-3.4019,14.2942,0;-2.4019,14.2942,0;-10.4462,4.3612,0;-10.9462,5.2272,0;-10.0801,5.7272,0;-9.5801,4.8612,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-5.75,8.2272,0;-11.3122,3.8612,0;-11.8122,4.7272,0;-11.9952,4.0442,0;

Duplicates ChEBI190163_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190163_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190163_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190163_s0_p7.sdf

Formula	C₄₅H₇₈NO₇P
MW	776.09
InChIKey	FTSKHGJWLNUZOB-UXVJKGHBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	41
Unbranched_Chain	21
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	10.93
logP	12.1533
PSA	128.74
MR	233.441
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-371.38437
PM7_Total_Energy_ev	-9010.54402
PM7_Electronic_Energy_ev	-119817.96168
PM7_Dipole_Debye	9.80447
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.906
PM7_LUMO_Energy_ev	0.523
PM7_COSMO_Area_square_ang	761.3
PM7_COSMO_Volue_cubic_ang	1131.27
PM7_Electron_Affinity_ev	-0.523
PM7_Ionization_Energy_ev	8.906
PM7_Energy_Gap_ev	9.429
PM7_Global_Hardness_ev	4.7145
PM7_Global_Softness_ev	0.21211157068618094
PM7_Chemical_Potential_ev	-4.1915
PM7_Electronigativity_ev	4.1915
PM7_Back_Donation_Energy_ev	-1.178625
PM7_Electrophilicity_ev	1.8632593329091103
OPENEYE_Name	2-azaniumylethyl [(2~{R})-2-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxy-3-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]propyl] phosphate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(COC=CCCCCCCCCC=CCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCCC/C=CCCCCCCCC/C=COC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22-23,26,28,32,34,37,40,44H,3-10,12,15,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/f/h46H
InChI_3D	1S/C45H78NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-45(47)53-44(43-52-54(48,49)51-41-39-46)42-50-40-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h11,13-14,16-17,19,22-23,26,28,32,34,37,40,44H,3-10,12,15,18,20-21,24-25,27,29-31,33,35-36,38-39,41-43,46H2,1-2H3,(H,48,49)/p+1/b13-11-,16-14-,19-17-,23-22-,28-26-,34-32-,40-37-/t44-/m1/s1
AuxInfo	1/1/N:16,17,28,29,34,35,30,36,23,31,10,24,8,11,21,12,6,25,4,32,19,2,1,18,37,3,39,5,40,20,38,7,33,9,26,22,13,27,41,14,42,43,44,45,15,46,47,48,49,50,52,53,51,54/E:(48,49)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;w13;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13;s15s22;s16;s17;s23;s24;s25;s26;s28s30;s29;s31s35;s32;s33;s37;s38s39;;s41;;;s43s44;s41;d15;;;s14s43;s15s45;s42;s44;d48s49s52s53;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;s43;s44;s44;s45;s46;s46;s46;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,3.4641,0;1,-5.1962,0;-2.5,4.3301,0;2,-5.1962,0;-2.0359,19.7942,0;-2.9019,19.2942,0;-2.9019,10.2942,0;-3.7679,9.7942,0;-4,6.9282,0;4.5,-9.5263,0;-2.0359,25.7942,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-3,5.1962,0;2.5,-6.0622,0;-2.0359,20.7942,0;-2.9019,18.2942,0;-2.9019,11.2942,0;-3.5,6.0622,0;4,-8.6603,0;-2.0359,24.7942,0;3,-6.9282,0;-2.0359,21.7942,0;-2.9019,17.2942,0;-2.9019,12.2942,0;3.5,-7.7942,0;-2.0359,23.7942,0;-2.0359,22.7942,0;-2.9019,16.2942,0;-2.9019,13.2942,0;-2.9019,15.2942,0;-2.9019,14.2942,0;-10.6962,4.7942,0;-9.8301,5.2942,0;-4.634,8.2942,0;-6.366,7.2942,0;-5.5,7.7942,0;-11.5622,4.2942,0;-3.5,7.7942,0;-7.5981,5.4282,0;-8.5981,7.1603,0;-3.7679,8.7942,0;-5,6.9282,0;-8.9641,5.7942,0;-7.2321,6.7942,0;-8.0981,6.2942,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-3.5,3.4641,0;.75,-5.6292,0;-2,4.3301,0;2.25,-4.7631,0;-1.6029,19.5442,0;-3.3349,19.5442,0;-2.4689,10.0442,0;-4.201,10.0442,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-2.5359,25.7942,0;-1.5359,25.7942,0;-2.0359,26.2942,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;-3.433,4.9462,0;-2.567,5.4462,0;2.067,-6.3122,0;2.933,-5.8122,0;-2.5359,20.7942,0;-1.5359,20.7942,0;-2.4019,18.2942,0;-3.4019,18.2942,0;-3.4019,11.2942,0;-2.4019,11.2942,0;-3.067,6.3122,0;-3.933,5.8122,0;4.433,-8.4103,0;3.567,-8.9103,0;-1.5359,24.7942,0;-2.5359,24.7942,0;2.567,-7.1782,0;3.433,-6.6782,0;-2.5359,21.7942,0;-1.5359,21.7942,0;-2.4019,17.2942,0;-3.4019,17.2942,0;-3.4019,12.2942,0;-2.4019,12.2942,0;3.933,-7.5442,0;3.067,-8.0442,0;-1.5359,23.7942,0;-2.5359,23.7942,0;-2.5359,22.7942,0;-1.5359,22.7942,0;-2.4019,16.2942,0;-3.4019,16.2942,0;-3.4019,13.2942,0;-2.4019,13.2942,0;-2.4019,15.2942,0;-3.4019,15.2942,0;-3.4019,14.2942,0;-2.4019,14.2942,0;-10.4462,4.3612,0;-10.9462,5.2272,0;-10.0801,5.7272,0;-9.5801,4.8612,0;-4.884,8.7272,0;-4.384,7.8612,0;-6.116,6.8612,0;-6.616,7.7272,0;-5.75,8.2272,0;-11.3122,3.8612,0;-11.8122,4.7272,0;-11.9952,4.0442,0;
Duplicates	ChEBI190163_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190163_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190163_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190163_s0_p7.sdf