CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188030_s0_p0 (102392)

Formula C₄₄H₈₀NO₈P

MW 782.09

InChIKey IWDHLFUMRWIRQI-GVPZZKQMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 133

Rotat_Bonds 43

Unbranched_Chain 19

Chiral_Centers 1

ONatoms 9

HB_Donor 2

HB_Acceptor 4

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 9

Lipinski_Violations 2

XLogP3 0

XLogP 12.41

logP 13.0313

PSA 144.19

MR 228.999

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -500.13306

PM7_Total_Energy_ev -9213.10317

PM7_Electronic_Energy_ev -128154.223

PM7_Dipole_Debye 3.7219

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.404

PM7_LUMO_Energy_ev -0.475

PM7_COSMO_Area_square_ang 739.37

PM7_COSMO_Volue_cubic_ang 1129.76

PM7_Electron_Affinity_ev 0.475

PM7_Ionization_Energy_ev 9.404

PM7_Energy_Gap_ev 8.929

PM7_Global_Hardness_ev 4.4645

PM7_Global_Softness_ev 0.22398924851607122

PM7_Chemical_Potential_ev -4.9395

PM7_Electronigativity_ev 4.9395

PM7_Back_Donation_Energy_ev -1.116125

PM7_Electrophilicity_ev 2.7325187870982193

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-nonadec-9-enoyl]oxy-propyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate

SMILES C(=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCCC)CC=CCCCCC

Canonical_SMILES CCCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC

InChI 1/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-24,42H,3-10,12,14-16,18,21,25-41,45H2,1-2H3,(H,48,49)/f/h48H

InChI_3D 1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-24,42H,3-10,12,14-16,18,21,25-41,45H2,1-2H3,(H,48,49)/b13-11-,19-17-,22-20-,24-23-/t42-/m1/s1

AuxInfo 1/1/N:11,12,21,22,29,30,23,36,15,39,5,38,3,33,13,26,1,18,2,8,14,7,4,6,17,16,25,24,32,31,37,34,35,27,28,19,20,40,41,42,43,44,9,10,45,46,47,48,49,50,52,53,51,54/E:(48,49)/F:11,12,21,22,29,30,23,36,15,39,5,38,3,33,13,26,1,18,2,8,14,7,4,6,17,16,25,24,32,31,37,34,35,27,28,19,20,40,41,42,43,44,9,10,45,46,47,49,48,50,52,53,51,54/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s25;s26;s27s31;s28;s30;s32s35;s33;s36s38;;s40;;;s42s43;s40;d9;d10;;;s9s42;s10s44;s41;s43;d48s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;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;s45;s45;s49;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11.634,8.634,0;-12.5,9.134,0;-10,-1.7321,0;-11.634,.634,0;4.5,2.5981,0;-12.5,18.134,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-11.634,7.634,0;-12.5,10.134,0;-9,-1.7321,0;-11.634,1.634,0;3.5,2.5981,0;-12.5,17.134,0;1.5,2.5981,0;-5,-1.7321,0;-11.634,6.634,0;-12.5,11.134,0;-8,-1.7321,0;-11.634,2.634,0;2.5,2.5981,0;-12.5,16.134,0;-6,-1.7321,0;-11.634,5.634,0;-12.5,12.134,0;-7,-1.7321,0;-11.634,3.634,0;-12.5,15.134,0;-11.634,4.634,0;-12.5,13.134,0;-12.5,14.134,0;-15.5,2.134,0;-15.5,1.134,0;-11.5,-.866,0;-13.5,-.866,0;-12.5,-.866,0;-15.5,3.134,0;-10.5,-2.5981,0;-10.768,.134,0;-16.5,-.866,0;-15.5,-1.866,0;-10.5,-.866,0;-12.5,.134,0;-15.5,.134,0;-14.5,-.866,0;-15.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;-11.201,8.884,0;-12.933,8.884,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12,18.134,0;-13,18.134,0;-12.5,18.634,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12.134,7.634,0;-11.134,7.634,0;-12,10.134,0;-13,10.134,0;-9,-2.2321,0;-9,-1.2321,0;-11.134,1.634,0;-12.134,1.634,0;3.5,3.0981,0;3.5,2.0981,0;-13,17.134,0;-12,17.134,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12.134,6.634,0;-11.134,6.634,0;-12,11.134,0;-13,11.134,0;-8,-2.2321,0;-8,-1.2321,0;-11.134,2.634,0;-12.134,2.634,0;2.5,3.0981,0;2.5,2.0981,0;-13,16.134,0;-12,16.134,0;-6,-1.2321,0;-6,-2.2321,0;-12.134,5.634,0;-11.134,5.634,0;-12,12.134,0;-13,12.134,0;-7,-2.2321,0;-7,-1.2321,0;-11.134,3.634,0;-12.134,3.634,0;-13,15.134,0;-12,15.134,0;-12.134,4.634,0;-11.134,4.634,0;-12,13.134,0;-13,13.134,0;-13,14.134,0;-12,14.134,0;-15,2.134,0;-16,2.134,0;-16,1.134,0;-15,1.134,0;-11.5,-1.366,0;-11.5,-.366,0;-13.5,-.366,0;-13.5,-1.366,0;-12.5,-1.366,0;-15.067,3.384,0;-15.933,3.384,0;-15.933,-2.116,0;

Duplicates ChEBI188030_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188030_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188030_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188030_s0_p0.sdf

Formula	C₄₄H₈₀NO₈P
MW	782.09
InChIKey	IWDHLFUMRWIRQI-GVPZZKQMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	133
Rotat_Bonds	43
Unbranched_Chain	19
Chiral_Centers	1
ONatoms	9
HB_Donor	2
HB_Acceptor	4
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	9
Lipinski_Violations	2
XLogP3	0
XLogP	12.41
logP	13.0313
PSA	144.19
MR	228.999
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-500.13306
PM7_Total_Energy_ev	-9213.10317
PM7_Electronic_Energy_ev	-128154.223
PM7_Dipole_Debye	3.7219
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.404
PM7_LUMO_Energy_ev	-0.475
PM7_COSMO_Area_square_ang	739.37
PM7_COSMO_Volue_cubic_ang	1129.76
PM7_Electron_Affinity_ev	0.475
PM7_Ionization_Energy_ev	9.404
PM7_Energy_Gap_ev	8.929
PM7_Global_Hardness_ev	4.4645
PM7_Global_Softness_ev	0.22398924851607122
PM7_Chemical_Potential_ev	-4.9395
PM7_Electronigativity_ev	4.9395
PM7_Back_Donation_Energy_ev	-1.116125
PM7_Electrophilicity_ev	2.7325187870982193
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(~{Z})-nonadec-9-enoyl]oxy-propyl] (8~{Z},11~{Z},14~{Z})-icosa-8,11,14-trienoate
SMILES	C(=CCC=CCCCCCCC(=O)OCC(COP(=O)(O)OCCN)OC(=O)CCCCCCCC=CCCCCCCCCC)CC=CCCCCC
Canonical_SMILES	CCCCCCCCC/C=CCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OCCN)O)COC(=O)CCCCCC/C=CC/C=CC/C=CCCCCC
InChI	1/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-24,42H,3-10,12,14-16,18,21,25-41,45H2,1-2H3,(H,48,49)/f/h48H
InChI_3D	1S/C44H80NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45)53-44(47)37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h11,13,17,19-20,22-24,42H,3-10,12,14-16,18,21,25-41,45H2,1-2H3,(H,48,49)/b13-11-,19-17-,22-20-,24-23-/t42-/m1/s1
AuxInfo	1/1/N:11,12,21,22,29,30,23,36,15,39,5,38,3,33,13,26,1,18,2,8,14,7,4,6,17,16,25,24,32,31,37,34,35,27,28,19,20,40,41,42,43,44,9,10,45,46,47,48,49,50,52,53,51,54/E:(48,49)/F:11,12,21,22,29,30,23,36,15,39,5,38,3,33,13,26,1,18,2,8,14,7,4,6,17,16,25,24,32,31,37,34,35,27,28,19,20,40,41,42,43,44,9,10,45,46,47,49,48,50,52,53,51,54/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s25;s26;s27s31;s28;s30;s32s35;s33;s36s38;;s40;;;s42s43;s40;d9;d10;;;s9s42;s10s44;s41;s43;d48s49s52s53;s1;s2;s3;s4;s5;s6;s7;s8;s11;s11;s11;s12;s12;s12;s13;s13;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;s45;s45;s49;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-11.634,8.634,0;-12.5,9.134,0;-10,-1.7321,0;-11.634,.634,0;4.5,2.5981,0;-12.5,18.134,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;-11.634,7.634,0;-12.5,10.134,0;-9,-1.7321,0;-11.634,1.634,0;3.5,2.5981,0;-12.5,17.134,0;1.5,2.5981,0;-5,-1.7321,0;-11.634,6.634,0;-12.5,11.134,0;-8,-1.7321,0;-11.634,2.634,0;2.5,2.5981,0;-12.5,16.134,0;-6,-1.7321,0;-11.634,5.634,0;-12.5,12.134,0;-7,-1.7321,0;-11.634,3.634,0;-12.5,15.134,0;-11.634,4.634,0;-12.5,13.134,0;-12.5,14.134,0;-15.5,2.134,0;-15.5,1.134,0;-11.5,-.866,0;-13.5,-.866,0;-12.5,-.866,0;-15.5,3.134,0;-10.5,-2.5981,0;-10.768,.134,0;-16.5,-.866,0;-15.5,-1.866,0;-10.5,-.866,0;-12.5,.134,0;-15.5,.134,0;-14.5,-.866,0;-15.5,-.866,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;-.75,3.0311,0;-2.75,-2.1651,0;-11.201,8.884,0;-12.933,8.884,0;4.5,2.0981,0;4.5,3.0981,0;5,2.5981,0;-12,18.134,0;-13,18.134,0;-12.5,18.634,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;-4,-1.2321,0;-4,-2.2321,0;-12.134,7.634,0;-11.134,7.634,0;-12,10.134,0;-13,10.134,0;-9,-2.2321,0;-9,-1.2321,0;-11.134,1.634,0;-12.134,1.634,0;3.5,3.0981,0;3.5,2.0981,0;-13,17.134,0;-12,17.134,0;1.5,2.0981,0;1.5,3.0981,0;-5,-1.2321,0;-5,-2.2321,0;-12.134,6.634,0;-11.134,6.634,0;-12,11.134,0;-13,11.134,0;-8,-2.2321,0;-8,-1.2321,0;-11.134,2.634,0;-12.134,2.634,0;2.5,3.0981,0;2.5,2.0981,0;-13,16.134,0;-12,16.134,0;-6,-1.2321,0;-6,-2.2321,0;-12.134,5.634,0;-11.134,5.634,0;-12,12.134,0;-13,12.134,0;-7,-2.2321,0;-7,-1.2321,0;-11.134,3.634,0;-12.134,3.634,0;-13,15.134,0;-12,15.134,0;-12.134,4.634,0;-11.134,4.634,0;-12,13.134,0;-13,13.134,0;-13,14.134,0;-12,14.134,0;-15,2.134,0;-16,2.134,0;-16,1.134,0;-15,1.134,0;-11.5,-1.366,0;-11.5,-.366,0;-13.5,-.366,0;-13.5,-1.366,0;-12.5,-1.366,0;-15.067,3.384,0;-15.933,3.384,0;-15.933,-2.116,0;
Duplicates	ChEBI188030_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188030_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188030_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188030_s0_p0.sdf