CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183166_s0_p0 (98021)

Formula C₄₇H₉₀NO₇P

MW 812.2

InChIKey FZPOLSQPUNAZMN-VQOIMOGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 146

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 145

Rotat_Bonds 47

Unbranched_Chain 23

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 15.2

logP 15.2466

PSA 127.12

MR 243.694

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -493.01485

PM7_Total_Energy_ev -9422.18497

PM7_Electronic_Energy_ev -122436.30967

PM7_Dipole_Debye 3.7305

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.154

PM7_LUMO_Energy_ev -0.538

PM7_COSMO_Area_square_ang 882.95

PM7_COSMO_Volue_cubic_ang 1211.7

PM7_Electron_Affinity_ev 0.538

PM7_Ionization_Energy_ev 9.154

PM7_Energy_Gap_ev 8.616

PM7_Global_Hardness_ev 4.308

PM7_Global_Softness_ev 0.23212627669452182

PM7_Chemical_Potential_ev -4.846

PM7_Electronigativity_ev 4.846

PM7_Back_Donation_Energy_ev -1.077

PM7_Electrophilicity_ev 2.7255937790157847

OPENEYE_Name [(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]propyl] (~{Z})-tetracos-15-enoate

SMILES C(=CCCCCCCCCC=COC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCCN)O)O/C=C/CCCCCCCC/C=CCCCCCC

InChI 1/C47H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)53-44-46(45-55-56(50,51)54-43-41-48)52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,39,42,46H,3-13,15,18,20-38,40-41,43-45,48H2,1-2H3,(H,50,51)/f/h50H

InChI_3D 1S/C47H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)53-44-46(45-55-56(50,51)54-43-41-48)52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,39,42,46H,3-13,15,18,20-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b16-14-,19-17-,42-39-/t46-/m1/s1

AuxInfo 1/1/N:9,8,17,16,25,24,32,26,33,18,27,10,19,1,12,2,3,11,4,20,13,21,29,35,38,40,28,42,34,41,36,39,30,37,22,31,14,23,5,15,43,6,44,45,46,47,7,48,49,50,51,52,53,54,55,56/E:(50,51)/F:9,8,17,16,25,24,32,26,33,18,27,10,19,1,12,2,3,11,4,20,13,21,29,35,38,40,28,42,34,41,36,39,30,37,22,31,14,23,5,15,43,6,44,45,46,47,7,48,49,51,50,52,53,54,55,56/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s11;s13;s14;s15;s16;s17;s18s24;s19;s20;s21;s22;s23;s25;s27s32;s28;s29;s30s34;s31;s35;s37;s38;s39;s40s41;;s43;;;s45s46;s43;d7;;;s6s47;s7s45;s44;s46;d50s51s54s55;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;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;s44;s45;s45;s46;s46;s47;s48;s48;s51;/rC:;-.5,-.866,0;3.2224,-11.0981,0;2.3564,-11.5981,0;-9.5,-.866,0;-10,-1.7321,0;-9.7679,-4.5981,0;-3,5.1962,0;10.1506,-15.0981,0;-.5,.866,0;-1.5,-.866,0;4.0885,-11.5981,0;1.4904,-11.0981,0;-8.5,-.866,0;-8.9019,-5.0981,0;-2.5,4.3301,0;9.2846,-14.5981,0;-1,1.7321,0;4.9545,-12.0981,0;-2.5,-.866,0;.6244,-10.5981,0;-7.5,-.866,0;-8.0359,-5.5981,0;-2,3.4641,0;8.4186,-14.0981,0;-1.5,2.5981,0;5.8205,-12.5981,0;-3.5,-.866,0;-.2417,-10.0981,0;-6.5,-.866,0;-7.1699,-6.0981,0;7.5526,-13.5981,0;6.6865,-13.0981,0;-4.5,-.866,0;-1.1077,-9.5981,0;-5.5,-.866,0;-6.3038,-6.5981,0;-1.9737,-9.0981,0;-5.4378,-7.0981,0;-2.8397,-8.5981,0;-4.5718,-7.5981,0;-3.7058,-8.0981,0;-12.5981,1.5,0;-13.0981,.634,0;-10.634,-3.0981,0;-12.366,-2.0981,0;-11.5,-2.5981,0;-12.0981,2.366,0;-10.634,-5.0981,0;-14.9641,-.5981,0;-14.5981,-1.9641,0;-11,-1.7321,0;-9.7679,-3.5981,0;-13.5981,-.2321,0;-13.2321,-1.5981,0;-14.0981,-1.0981,0;.5,0,0;-.25,-1.299,0;3.2224,-10.5981,0;2.3564,-12.0981,0;-9.75,-.433,0;-9.75,-2.1651,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;9.9006,-15.5311,0;10.4006,-14.6651,0;10.5836,-15.3481,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;3.8385,-12.0311,0;4.3385,-11.1651,0;1.7404,-10.6651,0;1.2404,-11.5311,0;-8.5,-1.366,0;-8.5,-.366,0;-9.1519,-5.5311,0;-8.6519,-4.6651,0;-2.933,4.0801,0;-2.067,4.5801,0;9.5346,-14.1651,0;9.0346,-15.0311,0;-.567,1.9821,0;-1.433,1.4821,0;4.7045,-12.5311,0;5.2045,-11.6651,0;-2.5,-.366,0;-2.5,-1.366,0;.8744,-10.1651,0;.3744,-11.0311,0;-7.5,-1.366,0;-7.5,-.366,0;-8.2859,-6.0311,0;-7.7859,-5.1651,0;-2.433,3.2141,0;-1.567,3.7141,0;8.6686,-13.6651,0;8.1686,-14.5311,0;-1.067,2.8481,0;-1.933,2.3481,0;5.5705,-13.0311,0;6.0705,-12.1651,0;-3.5,-.366,0;-3.5,-1.366,0;.0083,-9.6651,0;-.4917,-10.5311,0;-6.5,-1.366,0;-6.5,-.366,0;-7.4199,-6.5311,0;-6.9199,-5.6651,0;7.8026,-13.1651,0;7.3026,-14.0311,0;6.4365,-13.5311,0;6.9365,-12.6651,0;-4.5,-.366,0;-4.5,-1.366,0;-.8577,-9.1651,0;-1.3577,-10.0311,0;-5.5,-1.366,0;-5.5,-.366,0;-6.5538,-7.0311,0;-6.0538,-6.1651,0;-1.7237,-8.6651,0;-2.2237,-9.5311,0;-5.6878,-7.5311,0;-5.1878,-6.6651,0;-2.5897,-8.1651,0;-3.0897,-9.0311,0;-4.8218,-8.0311,0;-4.3218,-7.1651,0;-3.4558,-7.6651,0;-3.9558,-8.5311,0;-13.0311,1.75,0;-12.1651,1.25,0;-13.5311,.884,0;-12.6651,.384,0;-10.884,-3.5311,0;-10.384,-2.6651,0;-12.116,-1.6651,0;-12.616,-2.5311,0;-11.75,-3.0311,0;-12.3481,2.799,0;-11.5981,2.366,0;-15.0981,-1.9641,0;

Duplicates ChEBI183166_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183166_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183166_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183166_s0_p0.sdf

Formula	C₄₇H₉₀NO₇P
MW	812.2
InChIKey	FZPOLSQPUNAZMN-VQOIMOGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	146
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	145
Rotat_Bonds	47
Unbranched_Chain	23
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	15.2
logP	15.2466
PSA	127.12
MR	243.694
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-493.01485
PM7_Total_Energy_ev	-9422.18497
PM7_Electronic_Energy_ev	-122436.30967
PM7_Dipole_Debye	3.7305
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.154
PM7_LUMO_Energy_ev	-0.538
PM7_COSMO_Area_square_ang	882.95
PM7_COSMO_Volue_cubic_ang	1211.7
PM7_Electron_Affinity_ev	0.538
PM7_Ionization_Energy_ev	9.154
PM7_Energy_Gap_ev	8.616
PM7_Global_Hardness_ev	4.308
PM7_Global_Softness_ev	0.23212627669452182
PM7_Chemical_Potential_ev	-4.846
PM7_Electronigativity_ev	4.846
PM7_Back_Donation_Energy_ev	-1.077
PM7_Electrophilicity_ev	2.7255937790157847
OPENEYE_Name	[(2~{R})-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(1~{Z},11~{Z})-octadeca-1,11-dienoxy]propyl] (~{Z})-tetracos-15-enoate
SMILES	C(=CCCCCCCCCC=COC(COC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)CCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(OCCN)O)O/C=C/CCCCCCCC/C=CCCCCCC
InChI	1/C47H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)53-44-46(45-55-56(50,51)54-43-41-48)52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,39,42,46H,3-13,15,18,20-38,40-41,43-45,48H2,1-2H3,(H,50,51)/f/h50H
InChI_3D	1S/C47H90NO7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-25-26-28-30-32-34-36-38-40-47(49)53-44-46(45-55-56(50,51)54-43-41-48)52-42-39-37-35-33-31-29-27-20-18-16-14-12-10-8-6-4-2/h14,16-17,19,39,42,46H,3-13,15,18,20-38,40-41,43-45,48H2,1-2H3,(H,50,51)/b16-14-,19-17-,42-39-/t46-/m1/s1
AuxInfo	1/1/N:9,8,17,16,25,24,32,26,33,18,27,10,19,1,12,2,3,11,4,20,13,21,29,35,38,40,28,42,34,41,36,39,30,37,22,31,14,23,5,15,43,6,44,45,46,47,7,48,49,50,51,52,53,54,55,56/E:(50,51)/F:9,8,17,16,25,24,32,26,33,18,27,10,19,1,12,2,3,11,4,20,13,21,29,35,38,40,28,42,34,41,36,39,30,37,22,31,14,23,5,15,43,6,44,45,46,47,7,48,49,51,50,52,53,54,55,56/rA:146cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;w5;;;;s1;s2;s3;s4;s5;s7;s8;s9;s10;s12;s11;s13;s14;s15;s16;s17;s18s24;s19;s20;s21;s22;s23;s25;s27s32;s28;s29;s30s34;s31;s35;s37;s38;s39;s40s41;;s43;;;s45s46;s43;d7;;;s6s47;s7s45;s44;s46;d50s51s54s55;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;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;s44;s45;s45;s46;s46;s47;s48;s48;s51;/rC:;-.5,-.866,0;3.2224,-11.0981,0;2.3564,-11.5981,0;-9.5,-.866,0;-10,-1.7321,0;-9.7679,-4.5981,0;-3,5.1962,0;10.1506,-15.0981,0;-.5,.866,0;-1.5,-.866,0;4.0885,-11.5981,0;1.4904,-11.0981,0;-8.5,-.866,0;-8.9019,-5.0981,0;-2.5,4.3301,0;9.2846,-14.5981,0;-1,1.7321,0;4.9545,-12.0981,0;-2.5,-.866,0;.6244,-10.5981,0;-7.5,-.866,0;-8.0359,-5.5981,0;-2,3.4641,0;8.4186,-14.0981,0;-1.5,2.5981,0;5.8205,-12.5981,0;-3.5,-.866,0;-.2417,-10.0981,0;-6.5,-.866,0;-7.1699,-6.0981,0;7.5526,-13.5981,0;6.6865,-13.0981,0;-4.5,-.866,0;-1.1077,-9.5981,0;-5.5,-.866,0;-6.3038,-6.5981,0;-1.9737,-9.0981,0;-5.4378,-7.0981,0;-2.8397,-8.5981,0;-4.5718,-7.5981,0;-3.7058,-8.0981,0;-12.5981,1.5,0;-13.0981,.634,0;-10.634,-3.0981,0;-12.366,-2.0981,0;-11.5,-2.5981,0;-12.0981,2.366,0;-10.634,-5.0981,0;-14.9641,-.5981,0;-14.5981,-1.9641,0;-11,-1.7321,0;-9.7679,-3.5981,0;-13.5981,-.2321,0;-13.2321,-1.5981,0;-14.0981,-1.0981,0;.5,0,0;-.25,-1.299,0;3.2224,-10.5981,0;2.3564,-12.0981,0;-9.75,-.433,0;-9.75,-2.1651,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;9.9006,-15.5311,0;10.4006,-14.6651,0;10.5836,-15.3481,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;3.8385,-12.0311,0;4.3385,-11.1651,0;1.7404,-10.6651,0;1.2404,-11.5311,0;-8.5,-1.366,0;-8.5,-.366,0;-9.1519,-5.5311,0;-8.6519,-4.6651,0;-2.933,4.0801,0;-2.067,4.5801,0;9.5346,-14.1651,0;9.0346,-15.0311,0;-.567,1.9821,0;-1.433,1.4821,0;4.7045,-12.5311,0;5.2045,-11.6651,0;-2.5,-.366,0;-2.5,-1.366,0;.8744,-10.1651,0;.3744,-11.0311,0;-7.5,-1.366,0;-7.5,-.366,0;-8.2859,-6.0311,0;-7.7859,-5.1651,0;-2.433,3.2141,0;-1.567,3.7141,0;8.6686,-13.6651,0;8.1686,-14.5311,0;-1.067,2.8481,0;-1.933,2.3481,0;5.5705,-13.0311,0;6.0705,-12.1651,0;-3.5,-.366,0;-3.5,-1.366,0;.0083,-9.6651,0;-.4917,-10.5311,0;-6.5,-1.366,0;-6.5,-.366,0;-7.4199,-6.5311,0;-6.9199,-5.6651,0;7.8026,-13.1651,0;7.3026,-14.0311,0;6.4365,-13.5311,0;6.9365,-12.6651,0;-4.5,-.366,0;-4.5,-1.366,0;-.8577,-9.1651,0;-1.3577,-10.0311,0;-5.5,-1.366,0;-5.5,-.366,0;-6.5538,-7.0311,0;-6.0538,-6.1651,0;-1.7237,-8.6651,0;-2.2237,-9.5311,0;-5.6878,-7.5311,0;-5.1878,-6.6651,0;-2.5897,-8.1651,0;-3.0897,-9.0311,0;-4.8218,-8.0311,0;-4.3218,-7.1651,0;-3.4558,-7.6651,0;-3.9558,-8.5311,0;-13.0311,1.75,0;-12.1651,1.25,0;-13.5311,.884,0;-12.6651,.384,0;-10.884,-3.5311,0;-10.384,-2.6651,0;-12.116,-1.6651,0;-12.616,-2.5311,0;-11.75,-3.0311,0;-12.3481,2.799,0;-11.5981,2.366,0;-15.0981,-1.9641,0;
Duplicates	ChEBI183166_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183166_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183166_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183166_s0_p0.sdf