CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191095_s0 (104955)

Formula C₄₆H₈₆NO₈P

MW 812.16

InChIKey IKLRUJXLKYUZNZ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 143

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 142

Rotat_Bonds 44

Unbranched_Chain 20

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 12.32

logP 12.1326

PSA 121.33

MR 239.242

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -462.34175

PM7_Total_Energy_ev -9537.81489

PM7_Electronic_Energy_ev -128993.28713

PM7_Dipole_Debye 17.16351

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.247

PM7_LUMO_Energy_ev -0.747

PM7_COSMO_Area_square_ang 807.83

PM7_COSMO_Volue_cubic_ang 1198.83

PM7_Electron_Affinity_ev 0.747

PM7_Ionization_Energy_ev 8.247

PM7_Energy_Gap_ev 7.5

PM7_Global_Hardness_ev 3.75

PM7_Global_Softness_ev 0.26666666666666666

PM7_Chemical_Potential_ev -4.497

PM7_Electronigativity_ev 4.497

PM7_Back_Donation_Energy_ev -0.9375

PM7_Electrophilicity_ev 2.6964012

OPENEYE_Name [(2~{S})-2-[(5~{Z},8~{R},9~{Z},11~{Z},14~{Z})-8-hydroxyicosa-5,9,11,14-tetraenoyl]oxy-3-octadecoxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C46H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-29-33-37-44(48)36-32-28-26-24-17-15-13-11-9-7-2/h15,17,26,28-29,32-33,36,44-45,48H,6-14,16,18-25,27,30-31,34-35,37-43H2,1-5H3

InChI_3D 1S/C46H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-29-33-37-44(48)36-32-28-26-24-17-15-13-11-9-7-2/h15,17,26,28-29,32-33,36,44-45,48H,6-14,16,18-25,27,30-31,34-35,37-43H2,1-5H3/p+1/b17-15-,28-26-,33-29-,36-32-/t44-,45-/m0/s1

AuxInfo 1/0/N:11,10,12,13,14,21,20,25,24,26,23,27,16,28,6,29,5,30,31,32,33,34,35,15,36,3,37,1,7,17,38,2,8,22,39,4,18,19,40,41,42,43,44,45,46,9,47,51,49,48,50,53,54,55,52,56/E:(3,4,5)(50,51)/CRV:47+1,50-1/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;;;;;s3s5;s6;s7;s8;s9;s10;s11;s17s19;s16;s20s23;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;;s39;s40;;;s4s18;s43s44;s12s13s14s40;;d9;;s45;s9s46;s41s43;s42;s44;s48d50s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;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;s42;s43;s43;s44;s44;s45;s46;s51;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,1.866,0;-2.366,2.366,0;3.5,-.866,0;3,-1.7321,0;7.5,-.866,0;-2.366,7.366,0;9,18.268,0;9,-9.732,0;10,-8.732,0;8,-8.732,0;-1.5,.866,0;-2.366,3.366,0;4.5,-.866,0;2,-1.7321,0;6.5,-.866,0;-2.366,6.366,0;9,17.268,0;5.5,-.866,0;-2.366,4.366,0;-2.366,5.366,0;9,16.268,0;9,15.268,0;9,14.268,0;9,13.268,0;9,12.268,0;9,11.268,0;9,10.268,0;9,9.268,0;9,8.268,0;9,7.268,0;9,6.268,0;9,5.268,0;9,4.268,0;9,3.268,0;9,2.268,0;9,-7.732,0;9,1.268,0;9,-6.732,0;9,-.732,0;9,-2.732,0;1,-1.7321,0;9,-1.732,0;9,-8.732,0;8,-4.7321,0;8,0,0;10,-4.732,0;1,-2.7321,0;8,-1.7321,0;9,.268,0;9,-5.732,0;9,-3.732,0;9,-4.732,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-2.1651,0;-1.067,2.116,0;-2.799,2.116,0;3.25,-.433,0;3.25,-2.1651,0;-1.866,7.366,0;-2.866,7.366,0;-2.366,7.866,0;8.5,18.268,0;9.5,18.268,0;9,18.768,0;8.5,-9.732,0;9.5,-9.732,0;9,-10.232,0;10,-9.232,0;10,-8.232,0;10.5,-8.732,0;8,-8.232,0;8,-9.232,0;7.5,-8.732,0;-1.5,.366,0;-2,.866,0;-1.866,3.366,0;-2.866,3.366,0;4.5,-1.366,0;4.5,-.366,0;2,-1.2321,0;2,-2.2321,0;6.5,-.366,0;6.5,-1.366,0;-2.866,6.366,0;-1.866,6.366,0;9.5,17.268,0;8.5,17.268,0;5.5,-1.366,0;5.5,-.366,0;-1.866,4.366,0;-2.866,4.366,0;-2.866,5.366,0;-1.866,5.366,0;9.5,16.268,0;8.5,16.268,0;9.5,15.268,0;8.5,15.268,0;8.5,14.268,0;9.5,14.268,0;8.5,13.268,0;9.5,13.268,0;8.5,12.268,0;9.5,12.268,0;8.5,11.268,0;9.5,11.268,0;8.5,10.268,0;9.5,10.268,0;8.5,9.268,0;9.5,9.268,0;8.5,8.268,0;9.5,8.268,0;8.5,7.268,0;9.5,7.268,0;8.5,6.268,0;9.5,6.268,0;8.5,5.268,0;9.5,5.268,0;8.5,4.268,0;9.5,4.268,0;8.5,3.268,0;9.5,3.268,0;8.5,2.268,0;9.5,2.268,0;8.5,-7.732,0;9.5,-7.732,0;8.5,1.2679,0;9.5,1.268,0;9.5,-6.732,0;8.5,-6.732,0;9.5,-.732,0;8.5,-.7321,0;8.5,-2.7321,0;9.5,-2.732,0;1,-1.2321,0;9.5,-1.732,0;.567,-2.9821,0;

Duplicates ChEBI191095_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191095_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191095_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191095_s0.sdf

Formula	C₄₆H₈₆NO₈P
MW	812.16
InChIKey	IKLRUJXLKYUZNZ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	143
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	142
Rotat_Bonds	44
Unbranched_Chain	20
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	12.32
logP	12.1326
PSA	121.33
MR	239.242
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-462.34175
PM7_Total_Energy_ev	-9537.81489
PM7_Electronic_Energy_ev	-128993.28713
PM7_Dipole_Debye	17.16351
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.247
PM7_LUMO_Energy_ev	-0.747
PM7_COSMO_Area_square_ang	807.83
PM7_COSMO_Volue_cubic_ang	1198.83
PM7_Electron_Affinity_ev	0.747
PM7_Ionization_Energy_ev	8.247
PM7_Energy_Gap_ev	7.5
PM7_Global_Hardness_ev	3.75
PM7_Global_Softness_ev	0.26666666666666666
PM7_Chemical_Potential_ev	-4.497
PM7_Electronigativity_ev	4.497
PM7_Back_Donation_Energy_ev	-0.9375
PM7_Electrophilicity_ev	2.6964012
OPENEYE_Name	[(2~{S})-2-[(5~{Z},8~{R},9~{Z},11~{Z},14~{Z})-8-hydroxyicosa-5,9,11,14-tetraenoyl]oxy-3-octadecoxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCCCCC)C=CC(CC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@H](OC(=O)CCC/C=CC[C@H](/C=CC=C/C/C=CCCCCC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C46H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-29-33-37-44(48)36-32-28-26-24-17-15-13-11-9-7-2/h15,17,26,28-29,32-33,36,44-45,48H,6-14,16,18-25,27,30-31,34-35,37-43H2,1-5H3
InChI_3D	1S/C46H86NO8P/c1-6-8-10-12-14-16-18-19-20-21-22-23-25-27-31-35-40-52-42-45(43-54-56(50,51)53-41-39-47(3,4)5)55-46(49)38-34-30-29-33-37-44(48)36-32-28-26-24-17-15-13-11-9-7-2/h15,17,26,28-29,32-33,36,44-45,48H,6-14,16,18-25,27,30-31,34-35,37-43H2,1-5H3/p+1/b17-15-,28-26-,33-29-,36-32-/t44-,45-/m0/s1
AuxInfo	1/0/N:11,10,12,13,14,21,20,25,24,26,23,27,16,28,6,29,5,30,31,32,33,34,35,15,36,3,37,1,7,17,38,2,8,22,39,4,18,19,40,41,42,43,44,45,46,9,47,51,49,48,50,53,54,55,52,56/E:(3,4,5)(50,51)/CRV:47+1,50-1/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;;;;;;s3s5;s6;s7;s8;s9;s10;s11;s17s19;s16;s20s23;s21;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;;s39;s40;;;s4s18;s43s44;s12s13s14s40;;d9;;s45;s9s46;s41s43;s42;s44;s48d50s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;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;s42;s43;s43;s44;s44;s45;s46;s51;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-1.5,1.866,0;-2.366,2.366,0;3.5,-.866,0;3,-1.7321,0;7.5,-.866,0;-2.366,7.366,0;9,18.268,0;9,-9.732,0;10,-8.732,0;8,-8.732,0;-1.5,.866,0;-2.366,3.366,0;4.5,-.866,0;2,-1.7321,0;6.5,-.866,0;-2.366,6.366,0;9,17.268,0;5.5,-.866,0;-2.366,4.366,0;-2.366,5.366,0;9,16.268,0;9,15.268,0;9,14.268,0;9,13.268,0;9,12.268,0;9,11.268,0;9,10.268,0;9,9.268,0;9,8.268,0;9,7.268,0;9,6.268,0;9,5.268,0;9,4.268,0;9,3.268,0;9,2.268,0;9,-7.732,0;9,1.268,0;9,-6.732,0;9,-.732,0;9,-2.732,0;1,-1.7321,0;9,-1.732,0;9,-8.732,0;8,-4.7321,0;8,0,0;10,-4.732,0;1,-2.7321,0;8,-1.7321,0;9,.268,0;9,-5.732,0;9,-3.732,0;9,-4.732,0;.5,0,0;-1,-.866,0;-.25,1.299,0;-.25,-2.1651,0;-1.067,2.116,0;-2.799,2.116,0;3.25,-.433,0;3.25,-2.1651,0;-1.866,7.366,0;-2.866,7.366,0;-2.366,7.866,0;8.5,18.268,0;9.5,18.268,0;9,18.768,0;8.5,-9.732,0;9.5,-9.732,0;9,-10.232,0;10,-9.232,0;10,-8.232,0;10.5,-8.732,0;8,-8.232,0;8,-9.232,0;7.5,-8.732,0;-1.5,.366,0;-2,.866,0;-1.866,3.366,0;-2.866,3.366,0;4.5,-1.366,0;4.5,-.366,0;2,-1.2321,0;2,-2.2321,0;6.5,-.366,0;6.5,-1.366,0;-2.866,6.366,0;-1.866,6.366,0;9.5,17.268,0;8.5,17.268,0;5.5,-1.366,0;5.5,-.366,0;-1.866,4.366,0;-2.866,4.366,0;-2.866,5.366,0;-1.866,5.366,0;9.5,16.268,0;8.5,16.268,0;9.5,15.268,0;8.5,15.268,0;8.5,14.268,0;9.5,14.268,0;8.5,13.268,0;9.5,13.268,0;8.5,12.268,0;9.5,12.268,0;8.5,11.268,0;9.5,11.268,0;8.5,10.268,0;9.5,10.268,0;8.5,9.268,0;9.5,9.268,0;8.5,8.268,0;9.5,8.268,0;8.5,7.268,0;9.5,7.268,0;8.5,6.268,0;9.5,6.268,0;8.5,5.268,0;9.5,5.268,0;8.5,4.268,0;9.5,4.268,0;8.5,3.268,0;9.5,3.268,0;8.5,2.268,0;9.5,2.268,0;8.5,-7.732,0;9.5,-7.732,0;8.5,1.2679,0;9.5,1.268,0;9.5,-6.732,0;8.5,-6.732,0;9.5,-.732,0;8.5,-.7321,0;8.5,-2.7321,0;9.5,-2.732,0;1,-1.2321,0;9.5,-1.732,0;.567,-2.9821,0;
Duplicates	ChEBI191095_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191095_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191095_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191095_s0.sdf