CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188393_s0_p0 (102721)

Formula C₄₇H₇₆NO₈P

MW 814.09

InChIKey LUTNXVFWQGNCPZ-HMRFDABBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 57

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 41

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 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.62

logP 13.0816

PSA 144.19

MR 241.05

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -395.34191

PM7_Total_Energy_ev -9524.29126

PM7_Electronic_Energy_ev -130544.9799

PM7_Dipole_Debye 4.46123

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.562

PM7_LUMO_Energy_ev -0.355

PM7_COSMO_Area_square_ang 739.72

PM7_COSMO_Volue_cubic_ang 1168.51

PM7_Electron_Affinity_ev 0.355

PM7_Ionization_Energy_ev 9.562

PM7_Energy_Gap_ev 9.207

PM7_Global_Hardness_ev 4.6035

PM7_Global_Softness_ev 0.21722602367763658

PM7_Chemical_Potential_ev -4.9585

PM7_Electronigativity_ev 4.9585

PM7_Back_Donation_Energy_ev -1.150875

PM7_Electrophilicity_ev 2.670437954816987

OPENEYE_Name [(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

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

Canonical_SMILES CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O

InChI 1/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30,34,36,45H,3-4,6,8-10,15-16,21,23,26,29,31-33,35,37-44,48H2,1-2H3,(H,51,52)/f/h51H

InChI_3D 1S/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30,34,36,45H,3-4,6,8-10,15-16,21,23,26,29,31-33,35,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,36-34-/t45-/m1/s1

AuxInfo 1/1/N:21,22,30,36,15,40,11,37,26,32,7,17,5,13,24,28,3,9,1,10,23,2,29,4,14,25,18,6,33,8,38,27,41,12,42,16,39,31,34,35,43,44,45,46,47,19,20,48,49,50,51,52,53,55,56,54,57/E:(51,52)/F:21,22,30,36,15,40,11,37,26,32,7,17,5,13,24,28,3,9,1,10,23,2,29,4,14,25,18,6,33,8,38,27,41,12,42,16,39,31,34,35,43,44,45,46,47,19,20,48,49,50,52,51,53,55,56,54,57/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s36s37;s38;s39s41;;s43;;;s45s46;s43;d19;d20;;;s19s45;s20s47;s44;s46;d51s52s55s56;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;s45;s46;s46;s47;s48;s48;s52;/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;2,1.7321,0;8.134,-10.768,0;9,-10.268,0;-5,-1.7321,0;4,1.7321,0;8.134,-12.768,0;9,-8.268,0;-5.5,-2.5981,0;4.5,.866,0;7.2679,-13.268,0;9.866,-7.768,0;9.866,-.768,0;7.5,.866,0;-4.5,-4.3301,0;7.2679,-18.268,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;8.134,-11.768,0;9,-9.268,0;-5,-3.4641,0;5.5,.866,0;7.2679,-14.268,0;9.866,-6.768,0;9.866,-1.768,0;6.5,.866,0;7.2679,-17.268,0;7.2679,-15.268,0;9.866,-5.768,0;9.866,-2.768,0;7.2679,-16.268,0;9.866,-4.768,0;9.866,-3.768,0;6,4.7321,0;7,4.732,0;9,.732,0;9,2.732,0;9,1.732,0;5,4.7321,0;10.732,-.268,0;8,0,0;9,5.732,0;10,4.732,0;9,-.268,0;8,1.732,0;8,4.732,0;9,3.732,0;9,4.732,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-2.75,-2.1651,0;1.75,1.299,0;7.701,-10.518,0;9.433,-10.518,0;-5.25,-1.299,0;4.25,2.1651,0;8.567,-13.018,0;8.567,-8.018,0;-6,-2.5981,0;4.25,.433,0;6.8349,-13.018,0;10.299,-8.018,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;7.7679,-18.268,0;6.7679,-18.268,0;7.2679,-18.768,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.2321,0;3,1.2321,0;8.634,-11.768,0;7.634,-11.768,0;8.5,-9.268,0;9.5,-9.268,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,1.366,0;5.5,.366,0;7.7679,-14.268,0;6.7679,-14.268,0;9.366,-6.768,0;10.366,-6.768,0;10.366,-1.768,0;9.366,-1.768,0;6.5,.366,0;6.5,1.366,0;6.7679,-17.268,0;7.7679,-17.268,0;7.7679,-15.268,0;6.7679,-15.268,0;9.366,-5.768,0;10.366,-5.768,0;10.366,-2.768,0;9.366,-2.768,0;6.7679,-16.268,0;7.7679,-16.268,0;9.366,-4.768,0;10.366,-4.768,0;10.366,-3.768,0;9.366,-3.768,0;6,4.2321,0;6,5.2321,0;7,5.232,0;7,4.232,0;9.5,.732,0;8.5,.732,0;8.5,2.732,0;9.5,2.732,0;9.5,1.732,0;4.75,4.299,0;4.75,5.1651,0;10.25,5.1651,0;

Duplicates ChEBI188393_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188393_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188393_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188393_s0_p0.sdf

Formula	C₄₇H₇₆NO₈P
MW	814.09
InChIKey	LUTNXVFWQGNCPZ-HMRFDABBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	57
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	41
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	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.62
logP	13.0816
PSA	144.19
MR	241.05
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-395.34191
PM7_Total_Energy_ev	-9524.29126
PM7_Electronic_Energy_ev	-130544.9799
PM7_Dipole_Debye	4.46123
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.562
PM7_LUMO_Energy_ev	-0.355
PM7_COSMO_Area_square_ang	739.72
PM7_COSMO_Volue_cubic_ang	1168.51
PM7_Electron_Affinity_ev	0.355
PM7_Ionization_Energy_ev	9.562
PM7_Energy_Gap_ev	9.207
PM7_Global_Hardness_ev	4.6035
PM7_Global_Softness_ev	0.21722602367763658
PM7_Chemical_Potential_ev	-4.9585
PM7_Electronigativity_ev	4.9585
PM7_Back_Donation_Energy_ev	-1.150875
PM7_Electrophilicity_ev	2.670437954816987
OPENEYE_Name	[(1~{R})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCC=CCC=CCC=CCCCCC)COP(=O)(O)OCCN
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCCN)O
InChI	1/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30,34,36,45H,3-4,6,8-10,15-16,21,23,26,29,31-33,35,37-44,48H2,1-2H3,(H,51,52)/f/h51H
InChI_3D	1S/C47H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48)43-53-46(49)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11-14,17-20,22,24-25,27-28,30,34,36,45H,3-4,6,8-10,15-16,21,23,26,29,31-33,35,37-44,48H2,1-2H3,(H,51,52)/b7-5-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,36-34-/t45-/m1/s1
AuxInfo	1/1/N:21,22,30,36,15,40,11,37,26,32,7,17,5,13,24,28,3,9,1,10,23,2,29,4,14,25,18,6,33,8,38,27,41,12,42,16,39,31,34,35,43,44,45,46,47,19,20,48,49,50,51,52,53,55,56,54,57/E:(51,52)/F:21,22,30,36,15,40,11,37,26,32,7,17,5,13,24,28,3,9,1,10,23,2,29,4,14,25,18,6,33,8,38,27,41,12,42,16,39,31,34,35,43,44,45,46,47,19,20,48,49,50,52,51,53,55,56,54,57/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s34;s36s37;s38;s39s41;;s43;;;s45s46;s43;d19;d20;;;s19s45;s20s47;s44;s46;d51s52s55s56;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;s45;s46;s46;s47;s48;s48;s52;/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;2,1.7321,0;8.134,-10.768,0;9,-10.268,0;-5,-1.7321,0;4,1.7321,0;8.134,-12.768,0;9,-8.268,0;-5.5,-2.5981,0;4.5,.866,0;7.2679,-13.268,0;9.866,-7.768,0;9.866,-.768,0;7.5,.866,0;-4.5,-4.3301,0;7.2679,-18.268,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;8.134,-11.768,0;9,-9.268,0;-5,-3.4641,0;5.5,.866,0;7.2679,-14.268,0;9.866,-6.768,0;9.866,-1.768,0;6.5,.866,0;7.2679,-17.268,0;7.2679,-15.268,0;9.866,-5.768,0;9.866,-2.768,0;7.2679,-16.268,0;9.866,-4.768,0;9.866,-3.768,0;6,4.7321,0;7,4.732,0;9,.732,0;9,2.732,0;9,1.732,0;5,4.7321,0;10.732,-.268,0;8,0,0;9,5.732,0;10,4.732,0;9,-.268,0;8,1.732,0;8,4.732,0;9,3.732,0;9,4.732,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,3.0311,0;-2.75,-2.1651,0;1.75,1.299,0;7.701,-10.518,0;9.433,-10.518,0;-5.25,-1.299,0;4.25,2.1651,0;8.567,-13.018,0;8.567,-8.018,0;-6,-2.5981,0;4.25,.433,0;6.8349,-13.018,0;10.299,-8.018,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;7.7679,-18.268,0;6.7679,-18.268,0;7.2679,-18.768,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,3.0981,0;.5,2.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.2321,0;3,1.2321,0;8.634,-11.768,0;7.634,-11.768,0;8.5,-9.268,0;9.5,-9.268,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,1.366,0;5.5,.366,0;7.7679,-14.268,0;6.7679,-14.268,0;9.366,-6.768,0;10.366,-6.768,0;10.366,-1.768,0;9.366,-1.768,0;6.5,.366,0;6.5,1.366,0;6.7679,-17.268,0;7.7679,-17.268,0;7.7679,-15.268,0;6.7679,-15.268,0;9.366,-5.768,0;10.366,-5.768,0;10.366,-2.768,0;9.366,-2.768,0;6.7679,-16.268,0;7.7679,-16.268,0;9.366,-4.768,0;10.366,-4.768,0;10.366,-3.768,0;9.366,-3.768,0;6,4.2321,0;6,5.2321,0;7,5.232,0;7,4.232,0;9.5,.732,0;8.5,.732,0;8.5,2.732,0;9.5,2.732,0;9.5,1.732,0;4.75,4.299,0;4.75,5.1651,0;10.25,5.1651,0;
Duplicates	ChEBI188393_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188393_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188393_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188393_s0_p0.sdf