CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191080_s0 (104941)

Formula C₄₄H₈₀NO₈P

MW 782.09

InChIKey LMZQYOGUGGPRQD-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 41

Unbranched_Chain 18

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 10.68

logP 11.1284

PSA 121.33

MR 229.154

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -433.13567

PM7_Total_Energy_ev -9210.61859

PM7_Electronic_Energy_ev -113321.71857

PM7_Dipole_Debye 13.06389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.246

PM7_LUMO_Energy_ev -0.518

PM7_COSMO_Area_square_ang 828.78

PM7_COSMO_Volue_cubic_ang 1082.08

PM7_Electron_Affinity_ev 0.518

PM7_Ionization_Energy_ev 8.246

PM7_Energy_Gap_ev 7.728

PM7_Global_Hardness_ev 3.864

PM7_Global_Softness_ev 0.2587991718426501

PM7_Chemical_Potential_ev -4.382

PM7_Electronigativity_ev 4.382

PM7_Back_Donation_Energy_ev -0.966

PM7_Electrophilicity_ev 2.4847210144927536

OPENEYE_Name [(2~{S})-3-hexadecoxy-2-[(5~{Z},8~{R},9~{E},11~{Z},14~{Z},17~{Z})-8-hydroxyicosa-5,9,11,14,17-pentaenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C44H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-29-33-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-32-28-27-31-35-42(46)34-30-26-24-22-17-15-13-11-9-7-2/h9,11,15,17,24,26-27,30-31,34,42-43,46H,6-8,10,12-14,16,18-23,25,28-29,32-33,35-41H2,1-5H3

InChI_3D 1S/C44H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-29-33-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-32-28-27-31-35-42(46)34-30-26-24-22-17-15-13-11-9-7-2/h9,11,15,17,24,26-27,30-31,34,42-43,46H,6-8,10,12-14,16,18-23,25,28-29,32-33,35-41H2,1-5H3/p+1/b11-9-,17-15-,26-24-,31-27-,34-30+/t42-,43-/m0/s1

AuxInfo 1/0/N:13,12,14,15,16,23,19,25,8,26,7,27,18,28,6,29,5,30,31,32,33,17,34,3,35,1,9,20,36,2,10,24,37,4,21,22,38,39,40,41,42,43,44,11,45,49,47,46,48,51,52,53,50,54/E:(3,4,5)(48,49)/CRV:45+1,48-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;;;;;;s3s5;s6s7;s8s12;s9;s10;s11;s13;s20s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;;s37;s38;;;s4s21;s41s42;s14s15s16s38;;d11;;s43;s11s44;s39s41;s40;s42;s46d48s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;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;s42;s43;s44;s49;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-3,1.7321,0;-5,1.7321,0;-5.5,2.5981,0;3.5,-.866,0;3,-1.7321,0;7.5,-.866,0;-7.5,2.5981,0;9,16.268,0;9,-9.732,0;10,-8.732,0;8,-8.732,0;-1.5,.866,0;-4,1.7321,0;-6.5,2.5981,0;4.5,-.866,0;2,-1.7321,0;6.5,-.866,0;9,15.268,0;5.5,-.866,0;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;-2.75,.433,0;-2.75,2.1651,0;-5.25,1.299,0;-5.25,3.0311,0;3.25,-.433,0;3.25,-2.1651,0;-7.5,2.0981,0;-7.5,3.0981,0;-8,2.5981,0;8.5,16.268,0;9.5,16.268,0;9,16.768,0;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;-1.5,1.366,0;-1.5,.366,0;-4,1.2321,0;-4,2.2321,0;-6.5,2.0981,0;-6.5,3.0981,0;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;9.5,15.268,0;8.5,15.268,0;5.5,-1.366,0;5.5,-.366,0;9.5,14.268,0;8.5,14.268,0;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 ChEBI191080_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191080_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191080_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191080_s0.sdf

Formula	C₄₄H₈₀NO₈P
MW	782.09
InChIKey	LMZQYOGUGGPRQD-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	41
Unbranched_Chain	18
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	10.68
logP	11.1284
PSA	121.33
MR	229.154
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-433.13567
PM7_Total_Energy_ev	-9210.61859
PM7_Electronic_Energy_ev	-113321.71857
PM7_Dipole_Debye	13.06389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.246
PM7_LUMO_Energy_ev	-0.518
PM7_COSMO_Area_square_ang	828.78
PM7_COSMO_Volue_cubic_ang	1082.08
PM7_Electron_Affinity_ev	0.518
PM7_Ionization_Energy_ev	8.246
PM7_Energy_Gap_ev	7.728
PM7_Global_Hardness_ev	3.864
PM7_Global_Softness_ev	0.2587991718426501
PM7_Chemical_Potential_ev	-4.382
PM7_Electronigativity_ev	4.382
PM7_Back_Donation_Energy_ev	-0.966
PM7_Electrophilicity_ev	2.4847210144927536
OPENEYE_Name	[(2~{S})-3-hexadecoxy-2-[(5~{Z},8~{R},9~{E},11~{Z},14~{Z},17~{Z})-8-hydroxyicosa-5,9,11,14,17-pentaenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCC)C=CC(CC=CCCCC(=O)OC(COCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)O
Canonical_SMILES	CCCCCCCCCCCCCCCCOC[C@H](OC(=O)CCC/C=CC[C@H](/C=C/C=CC/C=CC/C=CCC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C44H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-29-33-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-32-28-27-31-35-42(46)34-30-26-24-22-17-15-13-11-9-7-2/h9,11,15,17,24,26-27,30-31,34,42-43,46H,6-8,10,12-14,16,18-23,25,28-29,32-33,35-41H2,1-5H3
InChI_3D	1S/C44H80NO8P/c1-6-8-10-12-14-16-18-19-20-21-23-25-29-33-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-32-28-27-31-35-42(46)34-30-26-24-22-17-15-13-11-9-7-2/h9,11,15,17,24,26-27,30-31,34,42-43,46H,6-8,10,12-14,16,18-23,25,28-29,32-33,35-41H2,1-5H3/p+1/b11-9-,17-15-,26-24-,31-27-,34-30+/t42-,43-/m0/s1
AuxInfo	1/0/N:13,12,14,15,16,23,19,25,8,26,7,27,18,28,6,29,5,30,31,32,33,17,34,3,35,1,9,20,36,2,10,24,37,4,21,22,38,39,40,41,42,43,44,11,45,49,47,46,48,51,52,53,50,54/E:(3,4,5)(48,49)/CRV:45+1,48-1/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;;;;;;s3s5;s6s7;s8s12;s9;s10;s11;s13;s20s22;s23;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;;s37;s38;;;s4s21;s41s42;s14s15s16s38;;d11;;s43;s11s44;s39s41;s40;s42;s46d48s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s12;s12;s13;s13;s13;s14;s14;s14;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;s42;s43;s44;s49;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-3,1.7321,0;-5,1.7321,0;-5.5,2.5981,0;3.5,-.866,0;3,-1.7321,0;7.5,-.866,0;-7.5,2.5981,0;9,16.268,0;9,-9.732,0;10,-8.732,0;8,-8.732,0;-1.5,.866,0;-4,1.7321,0;-6.5,2.5981,0;4.5,-.866,0;2,-1.7321,0;6.5,-.866,0;9,15.268,0;5.5,-.866,0;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;-2.75,.433,0;-2.75,2.1651,0;-5.25,1.299,0;-5.25,3.0311,0;3.25,-.433,0;3.25,-2.1651,0;-7.5,2.0981,0;-7.5,3.0981,0;-8,2.5981,0;8.5,16.268,0;9.5,16.268,0;9,16.768,0;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;-1.5,1.366,0;-1.5,.366,0;-4,1.2321,0;-4,2.2321,0;-6.5,2.0981,0;-6.5,3.0981,0;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;9.5,15.268,0;8.5,15.268,0;5.5,-1.366,0;5.5,-.366,0;9.5,14.268,0;8.5,14.268,0;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	ChEBI191080_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191080_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191080_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191080_s0.sdf