CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190212_s0_p7 (104309)

Formula C₄₂H₇₂NO₈P

MW 750.01

InChIKey WIJRNOBSWIZHST-ZGQWZVPSNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 125

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 124

Rotat_Bonds 39

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 9.86

logP 10.386

PSA 145.81

MR 219.694

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -420.77329

PM7_Total_Energy_ev -8856.94191

PM7_Electronic_Energy_ev -114425.55303

PM7_Dipole_Debye 9.12491

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.923

PM7_LUMO_Energy_ev 0.346

PM7_COSMO_Area_square_ang 730.07

PM7_COSMO_Volue_cubic_ang 1037.99

PM7_Electron_Affinity_ev -0.346

PM7_Ionization_Energy_ev 8.923

PM7_Energy_Gap_ev 9.269

PM7_Global_Hardness_ev 4.6345

PM7_Global_Softness_ev 0.21577300679684971

PM7_Chemical_Potential_ev -4.2885

PM7_Electronigativity_ev 4.2885

PM7_Back_Donation_Energy_ev -1.158625

PM7_Electrophilicity_ev 1.9841657406408457

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-pentadecanoyloxy-propyl] phosphate

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

Canonical_SMILES CCCCCCCCCCCCCCC(=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/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/f/h43H

InChI_3D 1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/p+1/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29-/t40-/m1/s1

AuxInfo 1/1/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,37,3,1,17,2,4,19,6,35,8,33,21,31,10,29,12,27,23,24,25,38,39,40,41,42,13,14,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13;s14s23;s16;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s38;d13;d14;;;s13s40;s14s42;s39;s41;d46s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;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;s43;s43;s43;/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;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;9.866,19.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,6.9641,0;6.5,4.3301,0;9.866,18.9641,0;9.866,7.9641,0;9.866,17.9641,0;9.866,8.9641,0;9.866,16.9641,0;9.866,9.9641,0;9.866,15.9641,0;9.866,10.9641,0;9.866,14.9641,0;9.866,11.9641,0;9.866,13.9641,0;9.866,12.9641,0;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;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.366,19.9641,0;9.366,19.9641,0;9.866,20.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;9.366,18.9641,0;10.366,18.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,17.9641,0;10.366,17.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,16.9641,0;10.366,16.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,15.9641,0;10.366,15.9641,0;10.366,10.9641,0;9.366,10.9641,0;9.366,14.9641,0;10.366,14.9641,0;10.366,11.9641,0;9.366,11.9641,0;9.366,13.9641,0;10.366,13.9641,0;10.366,12.9641,0;9.366,12.9641,0;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 ChEBI190212_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190212_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190212_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190212_s0_p7.sdf

Formula	C₄₂H₇₂NO₈P
MW	750.01
InChIKey	WIJRNOBSWIZHST-ZGQWZVPSNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	125
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	124
Rotat_Bonds	39
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	9.86
logP	10.386
PSA	145.81
MR	219.694
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-420.77329
PM7_Total_Energy_ev	-8856.94191
PM7_Electronic_Energy_ev	-114425.55303
PM7_Dipole_Debye	9.12491
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.923
PM7_LUMO_Energy_ev	0.346
PM7_COSMO_Area_square_ang	730.07
PM7_COSMO_Volue_cubic_ang	1037.99
PM7_Electron_Affinity_ev	-0.346
PM7_Ionization_Energy_ev	8.923
PM7_Energy_Gap_ev	9.269
PM7_Global_Hardness_ev	4.6345
PM7_Global_Softness_ev	0.21577300679684971
PM7_Chemical_Potential_ev	-4.2885
PM7_Electronigativity_ev	4.2885
PM7_Back_Donation_Energy_ev	-1.158625
PM7_Electrophilicity_ev	1.9841657406408457
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-pentadecanoyloxy-propyl] phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCCCCCC)COP(=O)([O-])OCC[NH3+]
Canonical_SMILES	CCCCCCCCCCCCCCC(=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/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/f/h43H
InChI_3D	1S/C42H72NO8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43)38-48-41(44)34-32-30-28-26-24-16-14-12-10-8-6-4-2/h5,7,11,13,17-18,20-21,23,25,29,31,40H,3-4,6,8-10,12,14-16,19,22,24,26-28,30,32-39,43H2,1-2H3,(H,46,47)/p+1/b7-5-,13-11-,18-17-,21-20-,25-23-,31-29-/t40-/m1/s1
AuxInfo	1/1/N:15,16,22,26,11,28,9,30,20,32,7,34,5,36,18,37,3,1,17,2,4,19,6,35,8,33,21,31,10,29,12,27,23,24,25,38,39,40,41,42,13,14,43,44,45,46,47,48,50,51,49,52/E:(46,47)/F:m/E:m/rA:124cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s15;s12;s13;s14s23;s16;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35s36;;s38;;;s40s41;s38;d13;d14;;;s13s40;s14s42;s39;s41;d46s47s50s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;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;s43;s43;s43;/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;2,3.4641,0;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;9.866,19.9641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;9.866,6.9641,0;6.5,4.3301,0;9.866,18.9641,0;9.866,7.9641,0;9.866,17.9641,0;9.866,8.9641,0;9.866,16.9641,0;9.866,9.9641,0;9.866,15.9641,0;9.866,10.9641,0;9.866,14.9641,0;9.866,11.9641,0;9.866,13.9641,0;9.866,12.9641,0;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;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;10.366,19.9641,0;9.366,19.9641,0;9.866,20.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;3,2.9641,0;3,3.9641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;9.366,18.9641,0;10.366,18.9641,0;10.366,7.9641,0;9.366,7.9641,0;9.366,17.9641,0;10.366,17.9641,0;10.366,8.9641,0;9.366,8.9641,0;9.366,16.9641,0;10.366,16.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,15.9641,0;10.366,15.9641,0;10.366,10.9641,0;9.366,10.9641,0;9.366,14.9641,0;10.366,14.9641,0;10.366,11.9641,0;9.366,11.9641,0;9.366,13.9641,0;10.366,13.9641,0;10.366,12.9641,0;9.366,12.9641,0;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	ChEBI190212_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190212_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190212_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190212_s0_p7.sdf