CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190163_s0_p0 (104246)

Formula C₄₅H₇₈NO₇P

MW 776.09

InChIKey FTSKHGJWLNUZOB-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 131

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 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 11.59

logP 13.5704

PSA 127.12

MR 232.184

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -389.91071

PM7_Total_Energy_ev -9011.30351

PM7_Electronic_Energy_ev -121112.80171

PM7_Dipole_Debye 2.55474

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.13

PM7_LUMO_Energy_ev -0.364

PM7_COSMO_Area_square_ang 744.89

PM7_COSMO_Volue_cubic_ang 1148.78

PM7_Electron_Affinity_ev 0.364

PM7_Ionization_Energy_ev 9.13

PM7_Energy_Gap_ev 8.766

PM7_Global_Hardness_ev 4.383

PM7_Global_Softness_ev 0.22815423226100845

PM7_Chemical_Potential_ev -4.747

PM7_Electronigativity_ev 4.747

PM7_Back_Donation_Energy_ev -1.09575

PM7_Electrophilicity_ev 2.570614761578827

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate

SMILES C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(COC=CCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN

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)(OCCN)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/h48H

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)/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:16,17,28,29,34,35,30,36,23,31,10,24,8,11,21,12,6,25,4,32,19,2,1,18,37,3,39,5,40,20,38,7,33,9,26,22,13,27,41,14,42,43,44,45,15,46,47,49,48,50,52,53,51,54/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;/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;1,-5.1962,0;-1,5.1962,0;2,-5.1962,0;13.0981,5.0981,0;12.5981,5.9641,0;3.5981,5.9641,0;3.0981,6.8301,0;.2321,7.0622,0;4.5,-9.5263,0;19.0981,5.0981,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;2.5,-6.0622,0;14.0981,5.0981,0;11.5981,5.9641,0;4.5981,5.9641,0;-.634,6.5622,0;4,-8.6603,0;18.0981,5.0981,0;3,-6.9282,0;15.0981,5.0981,0;10.5981,5.9641,0;5.5981,5.9641,0;3.5,-7.7942,0;17.0981,5.0981,0;16.0981,5.0981,0;9.5981,5.9641,0;6.5981,5.9641,0;8.5981,5.9641,0;7.5981,5.9641,0;-1.9019,13.7583,0;-1.4019,12.8923,0;1.5981,7.6962,0;.5981,9.4282,0;1.0981,8.5622,0;-2.4019,14.6244,0;1.0981,6.5622,0;.4641,11.6603,0;-1.2679,10.6603,0;2.0981,6.8301,0;.2321,8.0622,0;-.9019,12.0263,0;.0981,10.2942,0;-.4019,11.1603,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;.75,-5.6292,0;-.5,5.1962,0;2.25,-4.7631,0;12.8481,4.6651,0;12.8481,6.3971,0;3.3481,5.5311,0;3.3481,7.2631,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;19.0981,5.5981,0;19.0981,4.5981,0;19.5981,5.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-4.5801,0;.933,-4.0801,0;-1.75,6.4952,0;-1.933,5.8122,0;2.067,-6.3122,0;2.933,-5.8122,0;14.0981,5.5981,0;14.0981,4.5981,0;11.5981,5.4641,0;11.5981,6.4641,0;4.5981,6.4641,0;4.5981,5.4641,0;-.384,6.1292,0;-.884,6.9952,0;4.433,-8.4103,0;3.567,-8.9103,0;18.0981,4.5981,0;18.0981,5.5981,0;2.567,-7.1782,0;3.433,-6.6782,0;15.0981,5.5981,0;15.0981,4.5981,0;10.5981,5.4641,0;10.5981,6.4641,0;5.5981,6.4641,0;5.5981,5.4641,0;3.933,-7.5442,0;3.067,-8.0442,0;17.0981,4.5981,0;17.0981,5.5981,0;16.0981,5.5981,0;16.0981,4.5981,0;9.5981,5.4641,0;9.5981,6.4641,0;6.5981,6.4641,0;6.5981,5.4641,0;8.5981,5.4641,0;8.5981,6.4641,0;7.5981,6.4641,0;7.5981,5.4641,0;-2.3349,13.5083,0;-1.4689,14.0083,0;-.9689,13.1423,0;-1.8349,12.6423,0;2.0311,7.9462,0;1.1651,7.4462,0;.1651,9.1782,0;1.0311,9.6782,0;1.5311,8.8122,0;-2.9019,14.6244,0;-2.1519,15.0574,0;-1.2679,10.1603,0;

Duplicates ChEBI190163_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190163_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190163_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190163_s0_p0.sdf

Formula	C₄₅H₇₈NO₇P
MW	776.09
InChIKey	FTSKHGJWLNUZOB-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	131
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	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	11.59
logP	13.5704
PSA	127.12
MR	232.184
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-389.91071
PM7_Total_Energy_ev	-9011.30351
PM7_Electronic_Energy_ev	-121112.80171
PM7_Dipole_Debye	2.55474
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.13
PM7_LUMO_Energy_ev	-0.364
PM7_COSMO_Area_square_ang	744.89
PM7_COSMO_Volue_cubic_ang	1148.78
PM7_Electron_Affinity_ev	0.364
PM7_Ionization_Energy_ev	9.13
PM7_Energy_Gap_ev	8.766
PM7_Global_Hardness_ev	4.383
PM7_Global_Softness_ev	0.22815423226100845
PM7_Chemical_Potential_ev	-4.747
PM7_Electronigativity_ev	4.747
PM7_Back_Donation_Energy_ev	-1.09575
PM7_Electrophilicity_ev	2.570614761578827
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(COC=CCCCCCCCCC=CCCCCCC)COP(=O)(O)OCCN
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)(OCCN)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/h48H
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)/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:16,17,28,29,34,35,30,36,23,31,10,24,8,11,21,12,6,25,4,32,19,2,1,18,37,3,39,5,40,20,38,7,33,9,26,22,13,27,41,14,42,43,44,45,15,46,47,49,48,50,52,53,51,54/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s49;/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;1,-5.1962,0;-1,5.1962,0;2,-5.1962,0;13.0981,5.0981,0;12.5981,5.9641,0;3.5981,5.9641,0;3.0981,6.8301,0;.2321,7.0622,0;4.5,-9.5263,0;19.0981,5.0981,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;2.5,-6.0622,0;14.0981,5.0981,0;11.5981,5.9641,0;4.5981,5.9641,0;-.634,6.5622,0;4,-8.6603,0;18.0981,5.0981,0;3,-6.9282,0;15.0981,5.0981,0;10.5981,5.9641,0;5.5981,5.9641,0;3.5,-7.7942,0;17.0981,5.0981,0;16.0981,5.0981,0;9.5981,5.9641,0;6.5981,5.9641,0;8.5981,5.9641,0;7.5981,5.9641,0;-1.9019,13.7583,0;-1.4019,12.8923,0;1.5981,7.6962,0;.5981,9.4282,0;1.0981,8.5622,0;-2.4019,14.6244,0;1.0981,6.5622,0;.4641,11.6603,0;-1.2679,10.6603,0;2.0981,6.8301,0;.2321,8.0622,0;-.9019,12.0263,0;.0981,10.2942,0;-.4019,11.1603,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;.75,-5.6292,0;-.5,5.1962,0;2.25,-4.7631,0;12.8481,4.6651,0;12.8481,6.3971,0;3.3481,5.5311,0;3.3481,7.2631,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;19.0981,5.5981,0;19.0981,4.5981,0;19.5981,5.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.067,-4.5801,0;.933,-4.0801,0;-1.75,6.4952,0;-1.933,5.8122,0;2.067,-6.3122,0;2.933,-5.8122,0;14.0981,5.5981,0;14.0981,4.5981,0;11.5981,5.4641,0;11.5981,6.4641,0;4.5981,6.4641,0;4.5981,5.4641,0;-.384,6.1292,0;-.884,6.9952,0;4.433,-8.4103,0;3.567,-8.9103,0;18.0981,4.5981,0;18.0981,5.5981,0;2.567,-7.1782,0;3.433,-6.6782,0;15.0981,5.5981,0;15.0981,4.5981,0;10.5981,5.4641,0;10.5981,6.4641,0;5.5981,6.4641,0;5.5981,5.4641,0;3.933,-7.5442,0;3.067,-8.0442,0;17.0981,4.5981,0;17.0981,5.5981,0;16.0981,5.5981,0;16.0981,4.5981,0;9.5981,5.4641,0;9.5981,6.4641,0;6.5981,6.4641,0;6.5981,5.4641,0;8.5981,5.4641,0;8.5981,6.4641,0;7.5981,6.4641,0;7.5981,5.4641,0;-2.3349,13.5083,0;-1.4689,14.0083,0;-.9689,13.1423,0;-1.8349,12.6423,0;2.0311,7.9462,0;1.1651,7.4462,0;.1651,9.1782,0;1.0311,9.6782,0;1.5311,8.8122,0;-2.9019,14.6244,0;-2.1519,15.0574,0;-1.2679,10.1603,0;
Duplicates	ChEBI190163_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190163_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190163_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190163_s0_p0.sdf