CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191085_s0 (104946)

Formula C₄₄H₇₈NO₈P

MW 780.08

InChIKey YBOSYVPZRIDFAY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 40

Unbranched_Chain 18

Chiral_Centers 2

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 10.51

logP 11.252

PSA 121.33

MR 228.68

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.29411

PM7_Total_Energy_ev -9182.56442

PM7_Electronic_Energy_ev -119118.15657

PM7_Dipole_Debye 17.26283

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.039

PM7_LUMO_Energy_ev -0.361

PM7_COSMO_Area_square_ang 772.69

PM7_COSMO_Volue_cubic_ang 1096.1

PM7_Electron_Affinity_ev 0.361

PM7_Ionization_Energy_ev 8.039

PM7_Energy_Gap_ev 7.678

PM7_Global_Hardness_ev 3.839

PM7_Global_Softness_ev 0.26048450117218025

PM7_Chemical_Potential_ev -4.2

PM7_Electronigativity_ev 4.2

PM7_Back_Donation_Energy_ev -0.95975

PM7_Electrophilicity_ev 2.29747330033863

OPENEYE_Name [(2~{S})-3-[(~{Z})-hexadec-1-enoxy]-2-[(5~{Z},8~{Z},11~{Z},14~{Z},16~{E},18~{S})-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate

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

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

InChI 1/C44H78NO8P/c1-6-8-9-10-11-12-13-14-19-22-25-28-31-34-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-42(46)7-2/h16-18,20,24,26-27,29,32,34-35,38,42-43,46H,6-15,19,21-23,25,28,30-31,33,36-37,39-41H2,1-5H3

InChI_3D 1S/C44H78NO8P/c1-6-8-9-10-11-12-13-14-19-22-25-28-31-34-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-42(46)7-2/h16-18,20,24,26-27,29,32,34-35,38,42-43,46H,6-15,19,21-23,25,28,30-31,33,36-37,39-41H2,1-5H3/p+1/b18-16-,20-17-,27-24-,29-26-,35-32+,38-34-/t42-,43-/m0/s1

AuxInfo 1/0/N:14,15,16,17,18,25,26,29,31,33,35,37,38,36,20,7,6,8,34,5,21,32,19,9,30,3,10,28,1,22,23,2,27,11,4,24,39,12,40,41,42,43,44,13,45,49,47,46,48,50,52,53,51,54/E:(3,4,5)(48,49)/CRV:45+1,48-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;w11;;;;;;;s3s5;s6s7;s8s9;s10;s11;s13;s14;s15;s22s24;s23;s25;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;s39;;;s4s26;s41s42;s16s17s18s39;;d13;;s43;s12s41;s13s44;s40;s42;s46d48s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;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;-1.5,-.866,0;-2.5,.866,0;-3,1.7321,0;-5,1.7321,0;-5.5,2.5981,0;-7.5,2.5981,0;-8,1.7321,0;-14.366,4.366,0;-14.366,3.366,0;-12,1.732,0;-2.2417,11.366,0;-3,-3.4641,0;-13.5,-7.134,0;-14.5,-6.134,0;-12.5,-6.134,0;-1.5,.866,0;-4,1.7321,0;-6.5,2.5981,0;-9,1.7321,0;-13.5,4.866,0;-11,1.7321,0;-3.1077,10.866,0;-2.5,-2.5981,0;-10,1.7321,0;-12.634,5.366,0;-3.9737,10.366,0;-11.768,5.866,0;-4.8398,9.866,0;-10.9019,6.366,0;-5.7058,9.366,0;-10.0359,6.866,0;-6.5718,8.866,0;-9.1699,7.366,0;-7.4378,8.366,0;-8.3039,7.866,0;-13.5,-5.134,0;-13.5,-4.134,0;-13.5,1.866,0;-13.5,-.134,0;-2,-1.7321,0;-13.5,.866,0;-13.5,-6.134,0;-12.5,-2.134,0;-12.5,2.5981,0;-14.5,-2.134,0;-2.866,-1.2321,0;-13.5,2.866,0;-12.5,.866,0;-13.5,-3.134,0;-13.5,-1.134,0;-13.5,-2.134,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.75,-.433,0;-2.75,.433,0;-2.75,2.1651,0;-5.25,1.299,0;-5.25,3.0311,0;-7.75,3.0311,0;-7.75,1.299,0;-14.799,4.616,0;-14.799,3.116,0;-1.9917,10.933,0;-2.4917,11.799,0;-1.8087,11.616,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-13,-7.134,0;-14,-7.134,0;-13.5,-7.634,0;-14.5,-6.634,0;-14.5,-5.634,0;-15,-6.134,0;-12.5,-5.634,0;-12.5,-6.634,0;-12,-6.134,0;-1.5,.366,0;-1.5,1.366,0;-4,2.2321,0;-4,1.2321,0;-6.5,3.0981,0;-6.5,2.0981,0;-9,2.2321,0;-9,1.2321,0;-13.25,4.433,0;-13.75,5.299,0;-11,2.2321,0;-11,1.2321,0;-3.3577,11.299,0;-2.8577,10.433,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-10,2.2321,0;-10,1.2321,0;-12.384,4.933,0;-12.884,5.799,0;-4.2237,10.799,0;-3.7237,9.933,0;-11.518,5.433,0;-12.018,6.299,0;-5.0898,10.299,0;-4.5898,9.433,0;-10.6519,5.933,0;-11.1519,6.799,0;-5.9558,9.799,0;-5.4558,8.933,0;-9.7859,6.433,0;-10.2859,7.299,0;-6.8218,9.299,0;-6.3218,8.433,0;-8.9199,6.933,0;-9.4199,7.799,0;-7.6878,8.799,0;-7.1878,7.933,0;-8.0539,7.433,0;-8.5539,8.299,0;-13,-5.134,0;-14,-5.134,0;-14,-4.134,0;-13,-4.134,0;-14,1.866,0;-13,1.866,0;-13,-.134,0;-14,-.134,0;-1.567,-1.9821,0;-14,.866,0;-2.866,-.7321,0;

Duplicates ChEBI191085_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191085_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191085_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191085_s0.sdf

Formula	C₄₄H₇₈NO₈P
MW	780.08
InChIKey	YBOSYVPZRIDFAY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	40
Unbranched_Chain	18
Chiral_Centers	2
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	10.51
logP	11.252
PSA	121.33
MR	228.68
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.29411
PM7_Total_Energy_ev	-9182.56442
PM7_Electronic_Energy_ev	-119118.15657
PM7_Dipole_Debye	17.26283
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.039
PM7_LUMO_Energy_ev	-0.361
PM7_COSMO_Area_square_ang	772.69
PM7_COSMO_Volue_cubic_ang	1096.1
PM7_Electron_Affinity_ev	0.361
PM7_Ionization_Energy_ev	8.039
PM7_Energy_Gap_ev	7.678
PM7_Global_Hardness_ev	3.839
PM7_Global_Softness_ev	0.26048450117218025
PM7_Chemical_Potential_ev	-4.2
PM7_Electronigativity_ev	4.2
PM7_Back_Donation_Energy_ev	-0.95975
PM7_Electrophilicity_ev	2.29747330033863
OPENEYE_Name	[(2~{S})-3-[(~{Z})-hexadec-1-enoxy]-2-[(5~{Z},8~{Z},11~{Z},14~{Z},16~{E},18~{S})-18-hydroxyicosa-5,8,11,14,16-pentaenoyl]oxy-propyl] 2-(trimethylammonio)ethyl phosphate
SMILES	C(=CCC=CCC=CCC=CCCCC(=O)OC(COC=CCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C)C=CC(CC)O
Canonical_SMILES	CCCCCCCCCCCCCC/C=COC[C@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC=C[C@H](CC)O)CO[P@@](=O)(OCC[N+](C)(C)C)O
InChI	1/C44H78NO8P/c1-6-8-9-10-11-12-13-14-19-22-25-28-31-34-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-42(46)7-2/h16-18,20,24,26-27,29,32,34-35,38,42-43,46H,6-15,19,21-23,25,28,30-31,33,36-37,39-41H2,1-5H3
InChI_3D	1S/C44H78NO8P/c1-6-8-9-10-11-12-13-14-19-22-25-28-31-34-38-50-40-43(41-52-54(48,49)51-39-37-45(3,4)5)53-44(47)36-33-30-27-24-21-18-16-15-17-20-23-26-29-32-35-42(46)7-2/h16-18,20,24,26-27,29,32,34-35,38,42-43,46H,6-15,19,21-23,25,28,30-31,33,36-37,39-41H2,1-5H3/p+1/b18-16-,20-17-,27-24-,29-26-,35-32+,38-34-/t42-,43-/m0/s1
AuxInfo	1/0/N:14,15,16,17,18,25,26,29,31,33,35,37,38,36,20,7,6,8,34,5,21,32,19,9,30,3,10,28,1,22,23,2,27,11,4,24,39,12,40,41,42,43,44,13,45,49,47,46,48,50,52,53,51,54/E:(3,4,5)(48,49)/CRV:45+1,48-1/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCN+O-OOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;w7;;w9;;w11;;;;;;;s3s5;s6s7;s8s9;s10;s11;s13;s14;s15;s22s24;s23;s25;s28;s29;s30;s31;s32;s33;s34;s35;s36s37;;s39;;;s4s26;s41s42;s16s17s18s39;;d13;;s43;s12s41;s13s44;s40;s42;s46d48s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;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;-1.5,-.866,0;-2.5,.866,0;-3,1.7321,0;-5,1.7321,0;-5.5,2.5981,0;-7.5,2.5981,0;-8,1.7321,0;-14.366,4.366,0;-14.366,3.366,0;-12,1.732,0;-2.2417,11.366,0;-3,-3.4641,0;-13.5,-7.134,0;-14.5,-6.134,0;-12.5,-6.134,0;-1.5,.866,0;-4,1.7321,0;-6.5,2.5981,0;-9,1.7321,0;-13.5,4.866,0;-11,1.7321,0;-3.1077,10.866,0;-2.5,-2.5981,0;-10,1.7321,0;-12.634,5.366,0;-3.9737,10.366,0;-11.768,5.866,0;-4.8398,9.866,0;-10.9019,6.366,0;-5.7058,9.366,0;-10.0359,6.866,0;-6.5718,8.866,0;-9.1699,7.366,0;-7.4378,8.366,0;-8.3039,7.866,0;-13.5,-5.134,0;-13.5,-4.134,0;-13.5,1.866,0;-13.5,-.134,0;-2,-1.7321,0;-13.5,.866,0;-13.5,-6.134,0;-12.5,-2.134,0;-12.5,2.5981,0;-14.5,-2.134,0;-2.866,-1.2321,0;-13.5,2.866,0;-12.5,.866,0;-13.5,-3.134,0;-13.5,-1.134,0;-13.5,-2.134,0;.5,0,0;-.25,-1.299,0;-.25,1.299,0;-1.75,-.433,0;-2.75,.433,0;-2.75,2.1651,0;-5.25,1.299,0;-5.25,3.0311,0;-7.75,3.0311,0;-7.75,1.299,0;-14.799,4.616,0;-14.799,3.116,0;-1.9917,10.933,0;-2.4917,11.799,0;-1.8087,11.616,0;-3.433,-3.2141,0;-2.567,-3.7141,0;-3.25,-3.8971,0;-13,-7.134,0;-14,-7.134,0;-13.5,-7.634,0;-14.5,-6.634,0;-14.5,-5.634,0;-15,-6.134,0;-12.5,-5.634,0;-12.5,-6.634,0;-12,-6.134,0;-1.5,.366,0;-1.5,1.366,0;-4,2.2321,0;-4,1.2321,0;-6.5,3.0981,0;-6.5,2.0981,0;-9,2.2321,0;-9,1.2321,0;-13.25,4.433,0;-13.75,5.299,0;-11,2.2321,0;-11,1.2321,0;-3.3577,11.299,0;-2.8577,10.433,0;-2.067,-2.8481,0;-2.933,-2.3481,0;-10,2.2321,0;-10,1.2321,0;-12.384,4.933,0;-12.884,5.799,0;-4.2237,10.799,0;-3.7237,9.933,0;-11.518,5.433,0;-12.018,6.299,0;-5.0898,10.299,0;-4.5898,9.433,0;-10.6519,5.933,0;-11.1519,6.799,0;-5.9558,9.799,0;-5.4558,8.933,0;-9.7859,6.433,0;-10.2859,7.299,0;-6.8218,9.299,0;-6.3218,8.433,0;-8.9199,6.933,0;-9.4199,7.799,0;-7.6878,8.799,0;-7.1878,7.933,0;-8.0539,7.433,0;-8.5539,8.299,0;-13,-5.134,0;-14,-5.134,0;-14,-4.134,0;-13,-4.134,0;-14,1.866,0;-13,1.866,0;-13,-.134,0;-14,-.134,0;-1.567,-1.9821,0;-14,.866,0;-2.866,-.7321,0;
Duplicates	ChEBI191085_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191085_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191085_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191085_s0.sdf