CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191365_s0 (105195)

Formula C₅₀H₈₆NO₈P

MW 860.21

InChIKey FYVDGOCCFDKYOR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 147

Number_Heavy_Atoms 60

Number_Rings 0

Number_Bonds 146

Rotat_Bonds 44

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 12.3

logP 13.5768

PSA 118.17

MR 256.086

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.72513

PM7_Total_Energy_ev -10028.11184

PM7_Electronic_Energy_ev -144022.42015

PM7_Dipole_Debye 18.29534

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.217

PM7_LUMO_Energy_ev -0.877

PM7_COSMO_Area_square_ang 830.65

PM7_COSMO_Volue_cubic_ang 1274.89

PM7_Electron_Affinity_ev 0.877

PM7_Ionization_Energy_ev 8.217

PM7_Energy_Gap_ev 7.34

PM7_Global_Hardness_ev 3.67

PM7_Global_Softness_ev 0.2724795640326976

PM7_Chemical_Potential_ev -4.547

PM7_Electronigativity_ev 4.547

PM7_Back_Donation_Energy_ev -0.9175

PM7_Electrophilicity_ev 2.8167859673024522

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-[(~{Z})-icos-11-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

Canonical_SMILES CCCCCCCC/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/C50H86NO8P/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/h8,10,14,16,20-23,25,27,31,33,37,39,48H,6-7,9,11-13,15,17-19,24,26,28-30,32,34-36,38,40-47H2,1-5H3

InChI_3D 1S/C50H86NO8P/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/h8,10,14,16,20-23,25,27,31,33,37,39,48H,6-7,9,11-13,15,17-19,24,26,28-30,32,34-36,38,40-47H2,1-5H3/p+1/b10-8-,16-14-,22-20-,23-21-,27-25-,33-31-,39-37-/t48-/m1/s1

AuxInfo 1/0/N:17,18,19,20,21,27,33,11,37,9,41,25,42,7,38,5,34,23,29,3,13,1,14,22,2,30,4,35,24,39,6,43,8,45,26,44,10,40,12,36,28,31,32,46,47,48,49,50,15,16,51,53,54,52,55,56,58,59,57,60/E:(3,4,5)(54,55)/CRV:51+1,54-1/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s28;s18;s29;s30;s31;s33;s34;s35;s36;s37;s38s41;s39;s40;s43s44;;s46;;;s48s49;s19s20s21s46;;d15;d16;;s15s48;s16s50;s47;s49;s52d55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;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;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;-5.5,-2.5981,0;4.5,2.5981,0;9,14.732,0;9.866,14.232,0;9.866,4.2321,0;7.5,2.5981,0;-4.5,-4.3301,0;9,22.732,0;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;-5,-3.4641,0;5.5,2.5981,0;9,15.732,0;9.866,13.232,0;9.866,5.2321,0;6.5,2.5981,0;9,21.732,0;9,16.732,0;9.866,12.232,0;9.866,6.2321,0;9,20.732,0;9,17.732,0;9.866,11.232,0;9.866,7.2321,0;9,19.732,0;9,18.732,0;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;-6,-2.5981,0;4.25,3.0311,0;8.567,14.482,0;10.299,14.482,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,22.732,0;8.5,22.732,0;9,23.232,0;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;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,2.0981,0;5.5,3.0981,0;9.5,15.732,0;8.5,15.732,0;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;8.5,21.732,0;9.5,21.732,0;9.5,16.732,0;8.5,16.732,0;9.366,12.232,0;10.366,12.232,0;10.366,6.2321,0;9.366,6.2321,0;8.5,20.732,0;9.5,20.732,0;9.5,17.732,0;8.5,17.732,0;9.366,11.232,0;10.366,11.232,0;10.366,7.2321,0;9.366,7.2321,0;8.5,19.732,0;9.5,19.732,0;9.5,18.732,0;8.5,18.732,0;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 ChEBI191365_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191365_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191365_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191365_s0.sdf

Formula	C₅₀H₈₆NO₈P
MW	860.21
InChIKey	FYVDGOCCFDKYOR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	147
Number_Heavy_Atoms	60
Number_Rings	0
Number_Bonds	146
Rotat_Bonds	44
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	12.3
logP	13.5768
PSA	118.17
MR	256.086
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.72513
PM7_Total_Energy_ev	-10028.11184
PM7_Electronic_Energy_ev	-144022.42015
PM7_Dipole_Debye	18.29534
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.217
PM7_LUMO_Energy_ev	-0.877
PM7_COSMO_Area_square_ang	830.65
PM7_COSMO_Volue_cubic_ang	1274.89
PM7_Electron_Affinity_ev	0.877
PM7_Ionization_Energy_ev	8.217
PM7_Energy_Gap_ev	7.34
PM7_Global_Hardness_ev	3.67
PM7_Global_Softness_ev	0.2724795640326976
PM7_Chemical_Potential_ev	-4.547
PM7_Electronigativity_ev	4.547
PM7_Back_Donation_Energy_ev	-0.9175
PM7_Electrophilicity_ev	2.8167859673024522
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-[(~{Z})-icos-11-enoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C
Canonical_SMILES	CCCCCCCC/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/C50H86NO8P/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/h8,10,14,16,20-23,25,27,31,33,37,39,48H,6-7,9,11-13,15,17-19,24,26,28-30,32,34-36,38,40-47H2,1-5H3
InChI_3D	1S/C50H86NO8P/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/h8,10,14,16,20-23,25,27,31,33,37,39,48H,6-7,9,11-13,15,17-19,24,26,28-30,32,34-36,38,40-47H2,1-5H3/p+1/b10-8-,16-14-,22-20-,23-21-,27-25-,33-31-,39-37-/t48-/m1/s1
AuxInfo	1/0/N:17,18,19,20,21,27,33,11,37,9,41,25,42,7,38,5,34,23,29,3,13,1,14,22,2,30,4,35,24,39,6,43,8,45,26,44,10,40,12,36,28,31,32,46,47,48,49,50,15,16,51,53,54,52,55,56,58,59,57,60/E:(3,4,5)(54,55)/CRV:51+1,54-1/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s28;s18;s29;s30;s31;s33;s34;s35;s36;s37;s38s41;s39;s40;s43s44;;s46;;;s48s49;s19s20s21s46;;d15;d16;;s15s48;s16s50;s47;s49;s52d55s58s59;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;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;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;-5.5,-2.5981,0;4.5,2.5981,0;9,14.732,0;9.866,14.232,0;9.866,4.2321,0;7.5,2.5981,0;-4.5,-4.3301,0;9,22.732,0;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;-5,-3.4641,0;5.5,2.5981,0;9,15.732,0;9.866,13.232,0;9.866,5.2321,0;6.5,2.5981,0;9,21.732,0;9,16.732,0;9.866,12.232,0;9.866,6.2321,0;9,20.732,0;9,17.732,0;9.866,11.232,0;9.866,7.2321,0;9,19.732,0;9,18.732,0;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;-6,-2.5981,0;4.25,3.0311,0;8.567,14.482,0;10.299,14.482,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,22.732,0;8.5,22.732,0;9,23.232,0;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;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,2.0981,0;5.5,3.0981,0;9.5,15.732,0;8.5,15.732,0;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;8.5,21.732,0;9.5,21.732,0;9.5,16.732,0;8.5,16.732,0;9.366,12.232,0;10.366,12.232,0;10.366,6.2321,0;9.366,6.2321,0;8.5,20.732,0;9.5,20.732,0;9.5,17.732,0;8.5,17.732,0;9.366,11.232,0;10.366,11.232,0;10.366,7.2321,0;9.366,7.2321,0;8.5,19.732,0;9.5,19.732,0;9.5,18.732,0;8.5,18.732,0;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	ChEBI191365_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191365_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191365_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191365_s0.sdf