CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190177_s0_p7 (104266)

Formula C₄₉H₇₆NO₈P

MW 838.12

InChIKey JCLZWTOIRFULGD-VQOIMOGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 59

Number_Rings 0

Number_Bonds 135

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 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.64

logP 11.9967

PSA 145.81

MR 250.973

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -338.14249

PM7_Total_Energy_ev -9767.83842

PM7_Electronic_Energy_ev -137984.73316

PM7_Dipole_Debye 9.06329

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.929

PM7_LUMO_Energy_ev 0.347

PM7_COSMO_Area_square_ang 745.51

PM7_COSMO_Volue_cubic_ang 1172.83

PM7_Electron_Affinity_ev -0.347

PM7_Ionization_Energy_ev 8.929

PM7_Energy_Gap_ev 9.276

PM7_Global_Hardness_ev 4.638

PM7_Global_Softness_ev 0.21561017680034497

PM7_Chemical_Potential_ev -4.291

PM7_Electronigativity_ev 4.291

PM7_Back_Donation_Energy_ev -1.1595

PM7_Electrophilicity_ev 1.9849807028891764

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-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-propyl] phosphate

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

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

InChI 1/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,36,38,47H,3-4,9-10,15-16,21-22,27-28,33-35,37,39-46,50H2,1-2H3,(H,53,54)/f/h50H

InChI_3D 1S/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,36,38,47H,3-4,9-10,15-16,21-22,27-28,33-35,37,39-46,50H2,1-2H3,(H,53,54)/p+1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,38-36-/t47-/m1/s1

AuxInfo 1/1/N:26,25,37,36,20,19,16,15,33,32,12,11,8,7,29,28,5,3,6,1,31,27,10,2,14,4,35,30,18,9,22,13,39,34,42,17,44,21,43,38,40,41,45,46,47,48,49,23,24,50,51,52,53,54,55,57,58,56,59/E:(53,54)/F:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;w15;w16;w17;w18;;;;;s1s2;s3s7;s5s8;s4s9;s6s10;s11s15;s12s16;s13s17;s14s18;s19s25;s20s26;s21;s22;s23;s24s38;s39;s40;s42s43;;s45;;;s47s48;s45;d23;d24;;;s23s47;s24s49;s46;s48;d53s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;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;s47;s48;s48;s49;s50;s50;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.268,17.4641,0;8.134,16.9641,0;-2.5,-.866,0;7.268,19.4641,0;1.5,2.5981,0;8.134,14.9641,0;-3,-1.7321,0;6.4019,19.9641,0;2,3.4641,0;9,14.4641,0;-5,-1.7321,0;6.4019,21.9641,0;4,3.4641,0;9,12.4641,0;-5.5,-2.5981,0;5.5359,22.4641,0;4.5,4.3301,0;9.866,11.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;5.5359,24.4641,0;-.5,.866,0;-1.5,-.866,0;7.268,18.4641,0;.5,2.5981,0;8.134,15.9641,0;-4,-1.7321,0;6.4019,20.9641,0;3,3.4641,0;9,13.4641,0;-5,-3.4641,0;5.5359,23.4641,0;5.5,4.3301,0;9.866,10.9641,0;9.866,6.9641,0;6.5,4.3301,0;9.866,9.9641,0;9.866,7.9641,0;9.866,8.9641,0;9,-2.5359,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;9,-3.5359,0;10.7321,5.4641,0;8,5.1962,0;8,.4641,0;10,.4641,0;9,5.4641,0;8,3.4641,0;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;6.8349,17.2141,0;8.567,17.2141,0;-2.75,-.433,0;7.701,19.7141,0;1.75,2.1651,0;7.701,14.7141,0;-2.75,-2.1651,0;5.9689,19.7141,0;1.75,3.8971,0;9.433,14.7141,0;-5.25,-1.299,0;6.8349,22.2141,0;4.25,3.0311,0;8.567,12.2141,0;-6,-2.5981,0;5.1029,22.2141,0;4.25,4.7631,0;10.299,12.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.0359,24.4641,0;5.0359,24.4641,0;5.5359,24.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;7.768,18.4641,0;6.768,18.4641,0;.5,2.0981,0;.5,3.0981,0;7.634,15.9641,0;8.634,15.9641,0;-4,-1.2321,0;-4,-2.2321,0;6.9019,20.9641,0;5.9019,20.9641,0;3,2.9641,0;3,3.9641,0;8.5,13.4641,0;9.5,13.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;6.0359,23.4641,0;5.0359,23.4641,0;5.5,3.8301,0;5.5,4.8301,0;9.366,10.9641,0;10.366,10.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;9.366,9.9641,0;10.366,9.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,8.9641,0;10.366,8.9641,0;8.5,-2.5359,0;9.5,-2.5359,0;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 ChEBI190177_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190177_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190177_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190177_s0_p7.sdf

Formula	C₄₉H₇₆NO₈P
MW	838.12
InChIKey	JCLZWTOIRFULGD-VQOIMOGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	59
Number_Rings	0
Number_Bonds	135
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	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.64
logP	11.9967
PSA	145.81
MR	250.973
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-338.14249
PM7_Total_Energy_ev	-9767.83842
PM7_Electronic_Energy_ev	-137984.73316
PM7_Dipole_Debye	9.06329
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.929
PM7_LUMO_Energy_ev	0.347
PM7_COSMO_Area_square_ang	745.51
PM7_COSMO_Volue_cubic_ang	1172.83
PM7_Electron_Affinity_ev	-0.347
PM7_Ionization_Energy_ev	8.929
PM7_Energy_Gap_ev	9.276
PM7_Global_Hardness_ev	4.638
PM7_Global_Softness_ev	0.21561017680034497
PM7_Chemical_Potential_ev	-4.291
PM7_Electronigativity_ev	4.291
PM7_Back_Donation_Energy_ev	-1.1595
PM7_Electrophilicity_ev	1.9849807028891764
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-[(7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-7,10,13,16,19-pentaenoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OCC[NH3+])O
InChI	1/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,36,38,47H,3-4,9-10,15-16,21-22,27-28,33-35,37,39-46,50H2,1-2H3,(H,53,54)/f/h50H
InChI_3D	1S/C49H76NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-48(51)55-45-47(46-57-59(53,54)56-44-43-50)58-49(52)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29-32,36,38,47H,3-4,9-10,15-16,21-22,27-28,33-35,37,39-46,50H2,1-2H3,(H,53,54)/p+1/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-,32-30-,38-36-/t47-/m1/s1
AuxInfo	1/1/N:26,25,37,36,20,19,16,15,33,32,12,11,8,7,29,28,5,3,6,1,31,27,10,2,14,4,35,30,18,9,22,13,39,34,42,17,44,21,43,38,40,41,45,46,47,48,49,23,24,50,51,52,53,54,55,57,58,56,59/E:(53,54)/F:m/E:m/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;w15;w16;w17;w18;;;;;s1s2;s3s7;s5s8;s4s9;s6s10;s11s15;s12s16;s13s17;s14s18;s19s25;s20s26;s21;s22;s23;s24s38;s39;s40;s42s43;;s45;;;s47s48;s45;d23;d24;;;s23s47;s24s49;s46;s48;d53s54s57s58;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;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;s47;s48;s48;s49;s50;s50;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.268,17.4641,0;8.134,16.9641,0;-2.5,-.866,0;7.268,19.4641,0;1.5,2.5981,0;8.134,14.9641,0;-3,-1.7321,0;6.4019,19.9641,0;2,3.4641,0;9,14.4641,0;-5,-1.7321,0;6.4019,21.9641,0;4,3.4641,0;9,12.4641,0;-5.5,-2.5981,0;5.5359,22.4641,0;4.5,4.3301,0;9.866,11.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;5.5359,24.4641,0;-.5,.866,0;-1.5,-.866,0;7.268,18.4641,0;.5,2.5981,0;8.134,15.9641,0;-4,-1.7321,0;6.4019,20.9641,0;3,3.4641,0;9,13.4641,0;-5,-3.4641,0;5.5359,23.4641,0;5.5,4.3301,0;9.866,10.9641,0;9.866,6.9641,0;6.5,4.3301,0;9.866,9.9641,0;9.866,7.9641,0;9.866,8.9641,0;9,-2.5359,0;9,-1.5359,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;9,-3.5359,0;10.7321,5.4641,0;8,5.1962,0;8,.4641,0;10,.4641,0;9,5.4641,0;8,3.4641,0;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;6.8349,17.2141,0;8.567,17.2141,0;-2.75,-.433,0;7.701,19.7141,0;1.75,2.1651,0;7.701,14.7141,0;-2.75,-2.1651,0;5.9689,19.7141,0;1.75,3.8971,0;9.433,14.7141,0;-5.25,-1.299,0;6.8349,22.2141,0;4.25,3.0311,0;8.567,12.2141,0;-6,-2.5981,0;5.1029,22.2141,0;4.25,4.7631,0;10.299,12.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.0359,24.4641,0;5.0359,24.4641,0;5.5359,24.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;7.768,18.4641,0;6.768,18.4641,0;.5,2.0981,0;.5,3.0981,0;7.634,15.9641,0;8.634,15.9641,0;-4,-1.2321,0;-4,-2.2321,0;6.9019,20.9641,0;5.9019,20.9641,0;3,2.9641,0;3,3.9641,0;8.5,13.4641,0;9.5,13.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;6.0359,23.4641,0;5.0359,23.4641,0;5.5,3.8301,0;5.5,4.8301,0;9.366,10.9641,0;10.366,10.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;9.366,9.9641,0;10.366,9.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,8.9641,0;10.366,8.9641,0;8.5,-2.5359,0;9.5,-2.5359,0;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	ChEBI190177_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190177_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190177_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190177_s0_p7.sdf