CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190158_s0 (104238)

Formula C₅₀H₇₈NO₈P

MW 852.14

InChIKey IVBAZNXWBCRCPX-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 139

Number_Heavy_Atoms 60

Number_Rings 0

Number_Bonds 138

Rotat_Bonds 40

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 9

HB_Donor 1

HB_Acceptor 4

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 9.68

logP 12.6808

PSA 118.17

MR 254.19

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -323.58562

PM7_Total_Energy_ev -9917.04363

PM7_Electronic_Energy_ev -141604.13875

PM7_Dipole_Debye 16.23198

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.253

PM7_LUMO_Energy_ev -0.792

PM7_COSMO_Area_square_ang 750.35

PM7_COSMO_Volue_cubic_ang 1229.99

PM7_Electron_Affinity_ev 0.792

PM7_Ionization_Energy_ev 8.253

PM7_Energy_Gap_ev 7.461

PM7_Global_Hardness_ev 3.7305

PM7_Global_Softness_ev 0.2680605816914623

PM7_Chemical_Potential_ev -4.5225

PM7_Electronigativity_ev 4.5225

PM7_Back_Donation_Energy_ev -0.932625

PM7_Electrophilicity_ev 2.741322376357057

OPENEYE_Name [(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C50H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25,27,29-32,35-38,48H,6-7,12-13,18-19,24,26,28,33-34,39-47H2,1-5H3

InChI_3D 1S/C50H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25,27,29-32,35-38,48H,6-7,12-13,18-19,24,26,28,33-34,39-47H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,31-29-,32-30-,37-35-,38-36-/t48-/m1/s1

AuxInfo 1/0/N:25,26,27,28,29,39,40,19,20,15,16,35,36,11,12,7,8,31,32,3,5,1,6,30,2,34,4,33,10,9,14,13,38,37,18,17,22,21,42,41,45,43,44,46,47,48,49,50,23,24,51,53,54,52,55,56,58,59,57,60/E:(3,4,5)(54,55)/CRV:51+1,54-1/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23s41;s24;s42s44;;s46;;;s48s49;s27s28s29s46;;d23;d24;;s23s48;s24s50;s47;s49;s52d55s58s59;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;s27;s28;s28;s28;s29;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;s49;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.732,16.1962,0;10.866,15.6962,0;-2.5,-.866,0;11.732,18.1962,0;1.5,2.5981,0;10.866,13.6962,0;-3,-1.7321,0;12.5981,18.6962,0;2,3.4641,0;10,13.1962,0;-5,-1.7321,0;12.5981,20.6962,0;4,3.4641,0;10,11.1962,0;-5.5,-2.5981,0;13.4641,21.1962,0;4.5,4.3301,0;9.134,10.6962,0;7.5,4.3301,0;9.134,6.6962,0;-4.5,-4.3301,0;13.4641,23.1962,0;18,5.1962,0;17,4.1962,0;17,6.1962,0;-.5,.866,0;-1.5,-.866,0;11.732,17.1962,0;.5,2.5981,0;10.866,14.6962,0;-4,-1.7321,0;12.5981,19.6962,0;3,3.4641,0;10,12.1962,0;-5,-3.4641,0;13.4641,22.1962,0;5.5,4.3301,0;9.134,9.6962,0;6.5,4.3301,0;9.134,7.6962,0;9.134,8.6962,0;16,5.1962,0;15,5.1962,0;9,5.1962,0;11,5.1962,0;10,5.1962,0;17,5.1962,0;13,6.1962,0;8,3.4641,0;8.2679,6.1962,0;13,4.1962,0;8,5.1962,0;10,6.1962,0;14,5.1962,0;12,5.1962,0;13,5.1962,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;12.1651,15.9462,0;10.433,15.9462,0;-2.75,-.433,0;11.299,18.4462,0;1.75,2.1651,0;11.299,13.4462,0;-2.75,-2.1651,0;13.0311,18.4462,0;1.75,3.8971,0;9.567,13.4462,0;-5.25,-1.299,0;12.1651,20.9462,0;4.25,3.0311,0;10.433,10.9462,0;-6,-2.5981,0;13.8971,20.9462,0;4.25,4.7631,0;8.701,10.9462,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.9641,23.1962,0;13.9641,23.1962,0;13.4641,23.6962,0;18,5.6962,0;18,4.6962,0;18.5,5.1962,0;17.5,4.1962,0;16.5,4.1962,0;17,3.6962,0;16.5,6.1962,0;17.5,6.1962,0;17,6.6962,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;11.232,17.1962,0;12.232,17.1962,0;.5,2.0981,0;.5,3.0981,0;11.366,14.6962,0;10.366,14.6962,0;-4,-1.2321,0;-4,-2.2321,0;12.0981,19.6962,0;13.0981,19.6962,0;3,3.9641,0;3,2.9641,0;10.5,12.1962,0;9.5,12.1962,0;-4.567,-3.2141,0;-5.433,-3.7141,0;12.9641,22.1962,0;13.9641,22.1962,0;5.5,3.8301,0;5.5,4.8301,0;9.634,9.6962,0;8.634,9.6962,0;6.5,3.8301,0;6.5,4.8301,0;8.634,7.6962,0;9.634,7.6962,0;9.634,8.6962,0;8.634,8.6962,0;16,5.6962,0;16,4.6962,0;15,4.6962,0;15,5.6962,0;9,4.6962,0;9,5.6962,0;11,5.6962,0;11,4.6962,0;10,4.6962,0;

Duplicates ChEBI190158_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190158_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190158_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190158_s0.sdf

Formula	C₅₀H₇₈NO₈P
MW	852.14
InChIKey	IVBAZNXWBCRCPX-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	139
Number_Heavy_Atoms	60
Number_Rings	0
Number_Bonds	138
Rotat_Bonds	40
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	9
HB_Donor	1
HB_Acceptor	4
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	9.68
logP	12.6808
PSA	118.17
MR	254.19
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-323.58562
PM7_Total_Energy_ev	-9917.04363
PM7_Electronic_Energy_ev	-141604.13875
PM7_Dipole_Debye	16.23198
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.253
PM7_LUMO_Energy_ev	-0.792
PM7_COSMO_Area_square_ang	750.35
PM7_COSMO_Volue_cubic_ang	1229.99
PM7_Electron_Affinity_ev	0.792
PM7_Ionization_Energy_ev	8.253
PM7_Energy_Gap_ev	7.461
PM7_Global_Hardness_ev	3.7305
PM7_Global_Softness_ev	0.2680605816914623
PM7_Chemical_Potential_ev	-4.5225
PM7_Electronigativity_ev	4.5225
PM7_Back_Donation_Energy_ev	-0.932625
PM7_Electrophilicity_ev	2.741322376357057
OPENEYE_Name	[(2~{R})-3-[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C50H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25,27,29-32,35-38,48H,6-7,12-13,18-19,24,26,28,33-34,39-47H2,1-5H3
InChI_3D	1S/C50H78NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-28-30-32-34-36-38-40-42-49(52)56-46-48(47-58-60(54,55)57-45-44-51(3,4)5)59-50(53)43-41-39-37-35-33-31-29-26-23-21-19-17-15-13-11-9-7-2/h8-11,14-17,20-23,25,27,29-32,35-38,48H,6-7,12-13,18-19,24,26,28,33-34,39-47H2,1-5H3/p+1/b10-8-,11-9-,16-14-,17-15-,22-20-,23-21-,27-25-,31-29-,32-30-,37-35-,38-36-/t48-/m1/s1
AuxInfo	1/0/N:25,26,27,28,29,39,40,19,20,15,16,35,36,11,12,7,8,31,32,3,5,1,6,30,2,34,4,33,10,9,14,13,38,37,18,17,22,21,42,41,45,43,44,46,47,48,49,50,23,24,51,53,54,52,55,56,58,59,57,60/E:(3,4,5)(54,55)/CRV:51+1,54-1/rA:138cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23s41;s24;s42s44;;s46;;;s48s49;s27s28s29s46;;d23;d24;;s23s48;s24s50;s47;s49;s52d55s58s59;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;s27;s28;s28;s28;s29;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;s49;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.732,16.1962,0;10.866,15.6962,0;-2.5,-.866,0;11.732,18.1962,0;1.5,2.5981,0;10.866,13.6962,0;-3,-1.7321,0;12.5981,18.6962,0;2,3.4641,0;10,13.1962,0;-5,-1.7321,0;12.5981,20.6962,0;4,3.4641,0;10,11.1962,0;-5.5,-2.5981,0;13.4641,21.1962,0;4.5,4.3301,0;9.134,10.6962,0;7.5,4.3301,0;9.134,6.6962,0;-4.5,-4.3301,0;13.4641,23.1962,0;18,5.1962,0;17,4.1962,0;17,6.1962,0;-.5,.866,0;-1.5,-.866,0;11.732,17.1962,0;.5,2.5981,0;10.866,14.6962,0;-4,-1.7321,0;12.5981,19.6962,0;3,3.4641,0;10,12.1962,0;-5,-3.4641,0;13.4641,22.1962,0;5.5,4.3301,0;9.134,9.6962,0;6.5,4.3301,0;9.134,7.6962,0;9.134,8.6962,0;16,5.1962,0;15,5.1962,0;9,5.1962,0;11,5.1962,0;10,5.1962,0;17,5.1962,0;13,6.1962,0;8,3.4641,0;8.2679,6.1962,0;13,4.1962,0;8,5.1962,0;10,6.1962,0;14,5.1962,0;12,5.1962,0;13,5.1962,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;12.1651,15.9462,0;10.433,15.9462,0;-2.75,-.433,0;11.299,18.4462,0;1.75,2.1651,0;11.299,13.4462,0;-2.75,-2.1651,0;13.0311,18.4462,0;1.75,3.8971,0;9.567,13.4462,0;-5.25,-1.299,0;12.1651,20.9462,0;4.25,3.0311,0;10.433,10.9462,0;-6,-2.5981,0;13.8971,20.9462,0;4.25,4.7631,0;8.701,10.9462,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.9641,23.1962,0;13.9641,23.1962,0;13.4641,23.6962,0;18,5.6962,0;18,4.6962,0;18.5,5.1962,0;17.5,4.1962,0;16.5,4.1962,0;17,3.6962,0;16.5,6.1962,0;17.5,6.1962,0;17,6.6962,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;11.232,17.1962,0;12.232,17.1962,0;.5,2.0981,0;.5,3.0981,0;11.366,14.6962,0;10.366,14.6962,0;-4,-1.2321,0;-4,-2.2321,0;12.0981,19.6962,0;13.0981,19.6962,0;3,3.9641,0;3,2.9641,0;10.5,12.1962,0;9.5,12.1962,0;-4.567,-3.2141,0;-5.433,-3.7141,0;12.9641,22.1962,0;13.9641,22.1962,0;5.5,3.8301,0;5.5,4.8301,0;9.634,9.6962,0;8.634,9.6962,0;6.5,3.8301,0;6.5,4.8301,0;8.634,7.6962,0;9.634,7.6962,0;9.634,8.6962,0;8.634,8.6962,0;16,5.6962,0;16,4.6962,0;15,4.6962,0;15,5.6962,0;9,4.6962,0;9,5.6962,0;11,5.6962,0;11,4.6962,0;10,4.6962,0;
Duplicates	ChEBI190158_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190158_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190158_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190158_s0.sdf