CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191363_s0 (105193)

Formula C₅₀H₈₄NO₈P

MW 858.19

InChIKey YBAVZMWJCPETFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 145

Number_Heavy_Atoms 60

Number_Rings 0

Number_Bonds 144

Rotat_Bonds 43

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 11.65

logP 13.3528

PSA 118.17

MR 255.612

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.95566

PM7_Total_Energy_ev -10000.03683

PM7_Electronic_Energy_ev -148204.98079

PM7_Dipole_Debye 17.41519

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.181

PM7_LUMO_Energy_ev -0.865

PM7_COSMO_Area_square_ang 732.77

PM7_COSMO_Volue_cubic_ang 1267.95

PM7_Electron_Affinity_ev 0.865

PM7_Ionization_Energy_ev 8.181

PM7_Energy_Gap_ev 7.316

PM7_Global_Hardness_ev 3.658

PM7_Global_Softness_ev 0.2733734281027884

PM7_Chemical_Potential_ev -4.523

PM7_Electronigativity_ev 4.523

PM7_Back_Donation_Energy_ev -0.9145

PM7_Electrophilicity_ev 2.7962724166211044

OPENEYE_Name [(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-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C50H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,25,27,31,33,37,39,48H,6-7,9,11-13,18-19,24,26,28-30,32,34-36,38,40-47H2,1-5H3

InChI_3D 1S/C50H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,25,27,31,33,37,39,48H,6-7,9,11-13,18-19,24,26,28-30,32,34-36,38,40-47H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,23-21-,27-25-,33-31-,39-37-/t48-/m1/s1

AuxInfo 1/0/N:19,20,21,22,23,30,36,13,40,9,37,27,32,7,15,5,11,25,29,3,12,1,16,24,2,33,4,38,26,41,6,43,8,45,28,44,10,42,14,39,31,34,35,46,47,48,49,50,17,18,51,53,54,52,55,56,58,59,57,60/E:(3,4,5)(54,55)/CRV:51+1,54-1/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;w9;w10;w11;w12;;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s12;s13s19;s14;s15;s16;s17;s18s31;s20;s32;s33;s34;s36s37;s38;s39;s41;s42;s43s44;;s46;;;s48s49;s21s22s23s46;;d17;d18;;s17s48;s18s50;s47;s49;s52d55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;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;s47;s48;s48;s49;s49;s50;/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;-5,-1.7321,0;4,1.7321,0;9,16.732,0;9,14.732,0;-5.5,-2.5981,0;4.5,2.5981,0;8.134,17.232,0;9.866,14.232,0;9.866,4.2321,0;7.5,2.5981,0;-4.5,-4.3301,0;8.134,22.232,0;9,-6.2679,0;10,-5.2679,0;8,-5.2679,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;9,15.732,0;-5,-3.4641,0;5.5,2.5981,0;8.134,18.232,0;9.866,13.232,0;9.866,5.2321,0;6.5,2.5981,0;8.134,21.232,0;8.134,19.232,0;9.866,12.232,0;9.866,6.2321,0;8.134,20.232,0;9.866,11.232,0;9.866,7.2321,0;9.866,10.232,0;9.866,8.232,0;9.866,9.232,0;9,-4.2679,0;9,-3.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;9,-5.2679,0;8,-1.2679,0;10.732,3.7321,0;8,3.4641,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;9,-2.2679,0;9,-.2679,0;9,-1.2679,0;.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;-5.25,-1.299,0;4.25,1.299,0;9.433,16.982,0;8.567,14.482,0;-6,-2.5981,0;4.25,3.0311,0;7.701,16.982,0;10.299,14.482,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.634,22.232,0;7.634,22.232,0;8.134,22.732,0;8.5,-6.2679,0;9.5,-6.2679,0;9,-6.7679,0;10,-5.7679,0;10,-4.7679,0;10.5,-5.2679,0;8,-4.7679,0;8,-5.7679,0;7.5,-5.2679,0;-.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;3,1.2321,0;3,2.2321,0;8.5,15.732,0;9.5,15.732,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,2.0981,0;5.5,3.0981,0;8.634,18.232,0;7.634,18.232,0;9.366,13.232,0;10.366,13.232,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;7.634,21.232,0;8.634,21.232,0;8.634,19.232,0;7.634,19.232,0;9.366,12.232,0;10.366,12.232,0;10.366,6.2321,0;9.366,6.2321,0;7.634,20.232,0;8.634,20.232,0;9.366,11.232,0;10.366,11.232,0;10.366,7.2321,0;9.366,7.2321,0;9.366,10.232,0;10.366,10.232,0;10.366,8.232,0;9.366,8.232,0;9.366,9.232,0;10.366,9.232,0;8.5,-4.2679,0;9.5,-4.2679,0;9.5,-3.2679,0;8.5,-3.2679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;

Duplicates ChEBI191363_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191363_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191363_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191363_s0.sdf

Formula	C₅₀H₈₄NO₈P
MW	858.19
InChIKey	YBAVZMWJCPETFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	145
Number_Heavy_Atoms	60
Number_Rings	0
Number_Bonds	144
Rotat_Bonds	43
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	11.65
logP	13.3528
PSA	118.17
MR	255.612
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.95566
PM7_Total_Energy_ev	-10000.03683
PM7_Electronic_Energy_ev	-148204.98079
PM7_Dipole_Debye	17.41519
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.181
PM7_LUMO_Energy_ev	-0.865
PM7_COSMO_Area_square_ang	732.77
PM7_COSMO_Volue_cubic_ang	1267.95
PM7_Electron_Affinity_ev	0.865
PM7_Ionization_Energy_ev	8.181
PM7_Energy_Gap_ev	7.316
PM7_Global_Hardness_ev	3.658
PM7_Global_Softness_ev	0.2733734281027884
PM7_Chemical_Potential_ev	-4.523
PM7_Electronigativity_ev	4.523
PM7_Back_Donation_Energy_ev	-0.9145
PM7_Electrophilicity_ev	2.7962724166211044
OPENEYE_Name	[(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-[(11~{Z},14~{Z})-icosa-11,14-dienoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C50H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,25,27,31,33,37,39,48H,6-7,9,11-13,18-19,24,26,28-30,32,34-36,38,40-47H2,1-5H3
InChI_3D	1S/C50H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-25-27-29-31-33-35-37-39-41-43-50(53)59-48(47-58-60(54,55)57-45-44-51(3,4)5)46-56-49(52)42-40-38-36-34-32-30-28-26-23-21-19-17-15-13-11-9-7-2/h8,10,14-17,20-23,25,27,31,33,37,39,48H,6-7,9,11-13,18-19,24,26,28-30,32,34-36,38,40-47H2,1-5H3/p+1/b10-8-,16-14-,17-15-,22-20-,23-21-,27-25-,33-31-,39-37-/t48-/m1/s1
AuxInfo	1/0/N:19,20,21,22,23,30,36,13,40,9,37,27,32,7,15,5,11,25,29,3,12,1,16,24,2,33,4,38,26,41,6,43,8,45,28,44,10,42,14,39,31,34,35,46,47,48,49,50,17,18,51,53,54,52,55,56,58,59,57,60/E:(3,4,5)(54,55)/CRV:51+1,54-1/rA:144cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;w9;w10;w11;w12;;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s12;s13s19;s14;s15;s16;s17;s18s31;s20;s32;s33;s34;s36s37;s38;s39;s41;s42;s43s44;;s46;;;s48s49;s21s22s23s46;;d17;d18;;s17s48;s18s50;s47;s49;s52d55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;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;s47;s48;s48;s49;s49;s50;/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;-5,-1.7321,0;4,1.7321,0;9,16.732,0;9,14.732,0;-5.5,-2.5981,0;4.5,2.5981,0;8.134,17.232,0;9.866,14.232,0;9.866,4.2321,0;7.5,2.5981,0;-4.5,-4.3301,0;8.134,22.232,0;9,-6.2679,0;10,-5.2679,0;8,-5.2679,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,1.7321,0;9,15.732,0;-5,-3.4641,0;5.5,2.5981,0;8.134,18.232,0;9.866,13.232,0;9.866,5.2321,0;6.5,2.5981,0;8.134,21.232,0;8.134,19.232,0;9.866,12.232,0;9.866,6.2321,0;8.134,20.232,0;9.866,11.232,0;9.866,7.2321,0;9.866,10.232,0;9.866,8.232,0;9.866,9.232,0;9,-4.2679,0;9,-3.2679,0;9,2.7321,0;9,.7321,0;9,1.7321,0;9,-5.2679,0;8,-1.2679,0;10.732,3.7321,0;8,3.4641,0;10,-1.2679,0;9,3.7321,0;8,1.7321,0;9,-2.2679,0;9,-.2679,0;9,-1.2679,0;.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;-5.25,-1.299,0;4.25,1.299,0;9.433,16.982,0;8.567,14.482,0;-6,-2.5981,0;4.25,3.0311,0;7.701,16.982,0;10.299,14.482,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;8.634,22.232,0;7.634,22.232,0;8.134,22.732,0;8.5,-6.2679,0;9.5,-6.2679,0;9,-6.7679,0;10,-5.7679,0;10,-4.7679,0;10.5,-5.2679,0;8,-4.7679,0;8,-5.7679,0;7.5,-5.2679,0;-.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;3,1.2321,0;3,2.2321,0;8.5,15.732,0;9.5,15.732,0;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,2.0981,0;5.5,3.0981,0;8.634,18.232,0;7.634,18.232,0;9.366,13.232,0;10.366,13.232,0;10.366,5.2321,0;9.366,5.2321,0;6.5,3.0981,0;6.5,2.0981,0;7.634,21.232,0;8.634,21.232,0;8.634,19.232,0;7.634,19.232,0;9.366,12.232,0;10.366,12.232,0;10.366,6.2321,0;9.366,6.2321,0;7.634,20.232,0;8.634,20.232,0;9.366,11.232,0;10.366,11.232,0;10.366,7.2321,0;9.366,7.2321,0;9.366,10.232,0;10.366,10.232,0;10.366,8.232,0;9.366,8.232,0;9.366,9.232,0;10.366,9.232,0;8.5,-4.2679,0;9.5,-4.2679,0;9.5,-3.2679,0;8.5,-3.2679,0;9.5,2.7321,0;8.5,2.7321,0;8.5,.7321,0;9.5,.7321,0;9.5,1.7321,0;
Duplicates	ChEBI191363_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191363_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191363_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191363_s0.sdf