CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191110_s0_p0 (104971)

Formula C₄₅H₇₆NO₉P

MW 806.07

InChIKey ICJGHZQONDYIPI-VQOIMOGQNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 42

Unbranched_Chain 17

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 5

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 9.99

logP 11.7202

PSA 164.42

MR 233.546

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -484.11566

PM7_Total_Energy_ev -9575.26474

PM7_Electronic_Energy_ev -136692.61916

PM7_Dipole_Debye 4.54167

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.008

PM7_LUMO_Energy_ev -0.622

PM7_COSMO_Area_square_ang 700.33

PM7_COSMO_Volue_cubic_ang 1167.9

PM7_Electron_Affinity_ev 0.622

PM7_Ionization_Energy_ev 9.008

PM7_Energy_Gap_ev 8.386

PM7_Global_Hardness_ev 4.193

PM7_Global_Softness_ev 0.23849272597185786

PM7_Chemical_Potential_ev -4.815

PM7_Electronigativity_ev 4.815

PM7_Back_Donation_Energy_ev -1.04825

PM7_Electrophilicity_ev 2.7646345098974483

OPENEYE_Name [(1~{S})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},12~{E},14~{S},16~{Z},19~{Z})-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate

SMILES C(=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)C=CC(CC=CCC=CCC)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC=C[C@H](C/C=CC/C=CCC)O)CO[P@](=O)(OCCN)O

InChI 1/C45H76NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-21-24-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46)55-45(49)37-33-29-25-22-19-18-20-23-27-31-35-42(47)34-30-26-10-8-6-4-2/h6,8,14-15,18-19,23,25-27,29-31,35,42-43,47H,3-5,7,9-13,16-17,20-22,24,28,32-34,36-41,46H2,1-2H3,(H,50,51)/f/h50H

InChI_3D 1S/C45H76NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-21-24-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46)55-45(49)37-33-29-25-22-19-18-20-23-27-31-35-42(47)34-30-26-10-8-6-4-2/h6,8,14-15,18-19,23,25-27,29-31,35,42-43,47H,3-5,7,9-13,16-17,20-22,24,28,32-34,36-41,46H2,1-2H3,(H,50,51)/b8-6-,15-14-,19-18-,27-23-,29-25-,30-26-,35-31+/t42-,43-/m0/s1

AuxInfo 1/1/N:18,17,29,22,33,10,37,7,39,21,35,31,25,14,13,24,30,5,6,19,34,20,3,38,8,9,1,36,11,12,2,32,23,26,4,27,28,40,41,42,43,44,45,15,16,46,50,47,48,49,51,52,54,55,53,56/E:(50,51)/F:18,17,29,22,33,10,37,7,39,21,35,31,25,14,13,24,30,5,6,19,34,20,3,38,8,9,1,36,11,12,2,32,23,26,4,27,28,40,41,42,43,44,45,15,16,46,50,47,48,51,49,52,54,55,53,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;w7;w8;w9;;w13;;;;;s3s5;s6s8;s7s9;s10s17;s11;s13;s14;s12;s15;s16s23;s18;s24;s25;s27;s29;s30;s31;s32;s33;s34s36;s35s37;;s40;;;s4s26;s42s43;s40;d15;d16;;s44;;s15s42;s16s45;s41;s43;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;s43;s44;s45;s46;s46;s50;s51;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-3,1.7321,0;-2,-6.9282,0;-5,1.7321,0;-1,-5.1962,0;-1.5,-7.7942,0;-5.5,2.5981,0;-1.5,-4.3301,0;-10.866,12.2321,0;-10,12.7321,0;-10.866,4.2321,0;-8.5,2.5981,0;-2.5,-9.5263,0;-10,20.7321,0;-1.5,.866,0;-4,1.7321,0;-1.5,-6.0622,0;-2,-8.6603,0;-6.5,2.5981,0;-10.866,11.2321,0;-10,13.7321,0;-1,-3.4641,0;-10.866,5.2321,0;-7.5,2.5981,0;-10,19.7321,0;-10.866,10.2321,0;-10,14.7321,0;-10.866,6.2321,0;-10,18.7321,0;-10.866,9.2321,0;-10,15.7321,0;-10.866,7.2321,0;-10,17.7321,0;-10.866,8.2321,0;-10,16.7321,0;-7,-1.2679,0;-8,-1.2679,0;-10,2.7321,0;-10,.7321,0;-.5,-2.5981,0;-10,1.7321,0;-6,-1.2679,0;-11.7321,3.7321,0;-9,3.4641,0;-10,-2.2679,0;.366,-3.0981,0;-11,-1.2679,0;-10,3.7321,0;-9,1.7321,0;-9,-1.2679,0;-10,-.2679,0;-10,-1.2679,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.75,.433,0;-2.75,2.1651,0;-2.5,-6.9282,0;-5.25,1.299,0;-.5,-5.1962,0;-1,-7.7942,0;-5.25,3.0311,0;-2,-4.3301,0;-11.299,12.4821,0;-9.567,12.4821,0;-2.933,-9.2763,0;-2.067,-9.7763,0;-2.75,-9.9593,0;-10.5,20.7321,0;-9.5,20.7321,0;-10,21.2321,0;-1.5,.366,0;-1.5,1.366,0;-4,1.2321,0;-4,2.2321,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-2.433,-8.4103,0;-1.567,-8.9103,0;-6.5,2.0981,0;-6.5,3.0981,0;-10.366,11.2321,0;-11.366,11.2321,0;-10.5,13.7321,0;-9.5,13.7321,0;-.567,-3.7141,0;-1.433,-3.2141,0;-11.366,5.2321,0;-10.366,5.2321,0;-7.5,3.0981,0;-7.5,2.0981,0;-9.5,19.7321,0;-10.5,19.7321,0;-10.366,10.2321,0;-11.366,10.2321,0;-10.5,14.7321,0;-9.5,14.7321,0;-11.366,6.2321,0;-10.366,6.2321,0;-9.5,18.7321,0;-10.5,18.7321,0;-10.366,9.2321,0;-11.366,9.2321,0;-10.5,15.7321,0;-9.5,15.7321,0;-11.366,7.2321,0;-10.366,7.2321,0;-9.5,17.7321,0;-10.5,17.7321,0;-10.366,8.2321,0;-11.366,8.2321,0;-10.5,16.7321,0;-9.5,16.7321,0;-7,-.7679,0;-7,-1.7679,0;-8,-1.7679,0;-8,-.7679,0;-10.5,2.7321,0;-9.5,2.7321,0;-9.5,.7321,0;-10.5,.7321,0;-.933,-2.3481,0;-10.5,1.7321,0;-5.75,-.8349,0;-5.75,-1.701,0;.799,-2.8481,0;-11.25,-1.701,0;

Duplicates ChEBI191110_s0_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191110_s0_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191110_s0_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191110_s0_p0.sdf

Formula	C₄₅H₇₆NO₉P
MW	806.07
InChIKey	ICJGHZQONDYIPI-VQOIMOGQNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	42
Unbranched_Chain	17
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	5
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	9.99
logP	11.7202
PSA	164.42
MR	233.546
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-484.11566
PM7_Total_Energy_ev	-9575.26474
PM7_Electronic_Energy_ev	-136692.61916
PM7_Dipole_Debye	4.54167
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.008
PM7_LUMO_Energy_ev	-0.622
PM7_COSMO_Area_square_ang	700.33
PM7_COSMO_Volue_cubic_ang	1167.9
PM7_Electron_Affinity_ev	0.622
PM7_Ionization_Energy_ev	9.008
PM7_Energy_Gap_ev	8.386
PM7_Global_Hardness_ev	4.193
PM7_Global_Softness_ev	0.23849272597185786
PM7_Chemical_Potential_ev	-4.815
PM7_Electronigativity_ev	4.815
PM7_Back_Donation_Energy_ev	-1.04825
PM7_Electrophilicity_ev	2.7646345098974483
OPENEYE_Name	[(1~{S})-1-[[2-aminoethoxy(hydroxy)phosphoryl]oxymethyl]-2-[(~{Z})-octadec-9-enoyl]oxy-ethyl] (4~{Z},7~{Z},10~{Z},12~{E},14~{S},16~{Z},19~{Z})-14-hydroxydocosa-4,7,10,12,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCC)COP(=O)(O)OCCN)C=CC(CC=CCC=CCC)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CC/C=CC/C=CC/C=CC=C[C@H](C/C=CC/C=CCC)O)CO[P@](=O)(OCCN)O
InChI	1/C45H76NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-21-24-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46)55-45(49)37-33-29-25-22-19-18-20-23-27-31-35-42(47)34-30-26-10-8-6-4-2/h6,8,14-15,18-19,23,25-27,29-31,35,42-43,47H,3-5,7,9-13,16-17,20-22,24,28,32-34,36-41,46H2,1-2H3,(H,50,51)/f/h50H
InChI_3D	1S/C45H76NO9P/c1-3-5-7-9-11-12-13-14-15-16-17-21-24-28-32-36-44(48)52-40-43(41-54-56(50,51)53-39-38-46)55-45(49)37-33-29-25-22-19-18-20-23-27-31-35-42(47)34-30-26-10-8-6-4-2/h6,8,14-15,18-19,23,25-27,29-31,35,42-43,47H,3-5,7,9-13,16-17,20-22,24,28,32-34,36-41,46H2,1-2H3,(H,50,51)/b8-6-,15-14-,19-18-,27-23-,29-25-,30-26-,35-31+/t42-,43-/m0/s1
AuxInfo	1/1/N:18,17,29,22,33,10,37,7,39,21,35,31,25,14,13,24,30,5,6,19,34,20,3,38,8,9,1,36,11,12,2,32,23,26,4,27,28,40,41,42,43,44,45,15,16,46,50,47,48,49,51,52,54,55,53,56/E:(50,51)/F:18,17,29,22,33,10,37,7,39,21,35,31,25,14,13,24,30,5,6,19,34,20,3,38,8,9,1,36,11,12,2,32,23,26,4,27,28,40,41,42,43,44,45,15,16,46,50,47,48,51,49,52,54,55,53,56/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;w1;w2;;w5;;;;w7;w8;w9;;w13;;;;;s3s5;s6s8;s7s9;s10s17;s11;s13;s14;s12;s15;s16s23;s18;s24;s25;s27;s29;s30;s31;s32;s33;s34s36;s35s37;;s40;;;s4s26;s42s43;s40;d15;d16;;s44;;s15s42;s16s45;s41;s43;d49s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;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;s43;s44;s45;s46;s46;s50;s51;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-3,1.7321,0;-2,-6.9282,0;-5,1.7321,0;-1,-5.1962,0;-1.5,-7.7942,0;-5.5,2.5981,0;-1.5,-4.3301,0;-10.866,12.2321,0;-10,12.7321,0;-10.866,4.2321,0;-8.5,2.5981,0;-2.5,-9.5263,0;-10,20.7321,0;-1.5,.866,0;-4,1.7321,0;-1.5,-6.0622,0;-2,-8.6603,0;-6.5,2.5981,0;-10.866,11.2321,0;-10,13.7321,0;-1,-3.4641,0;-10.866,5.2321,0;-7.5,2.5981,0;-10,19.7321,0;-10.866,10.2321,0;-10,14.7321,0;-10.866,6.2321,0;-10,18.7321,0;-10.866,9.2321,0;-10,15.7321,0;-10.866,7.2321,0;-10,17.7321,0;-10.866,8.2321,0;-10,16.7321,0;-7,-1.2679,0;-8,-1.2679,0;-10,2.7321,0;-10,.7321,0;-.5,-2.5981,0;-10,1.7321,0;-6,-1.2679,0;-11.7321,3.7321,0;-9,3.4641,0;-10,-2.2679,0;.366,-3.0981,0;-11,-1.2679,0;-10,3.7321,0;-9,1.7321,0;-9,-1.2679,0;-10,-.2679,0;-10,-1.2679,0;.5,0,0;-1,-.866,0;-.25,1.299,0;.5,-1.7321,0;-2.75,.433,0;-2.75,2.1651,0;-2.5,-6.9282,0;-5.25,1.299,0;-.5,-5.1962,0;-1,-7.7942,0;-5.25,3.0311,0;-2,-4.3301,0;-11.299,12.4821,0;-9.567,12.4821,0;-2.933,-9.2763,0;-2.067,-9.7763,0;-2.75,-9.9593,0;-10.5,20.7321,0;-9.5,20.7321,0;-10,21.2321,0;-1.5,.366,0;-1.5,1.366,0;-4,1.2321,0;-4,2.2321,0;-1.067,-6.3122,0;-1.933,-5.8122,0;-2.433,-8.4103,0;-1.567,-8.9103,0;-6.5,2.0981,0;-6.5,3.0981,0;-10.366,11.2321,0;-11.366,11.2321,0;-10.5,13.7321,0;-9.5,13.7321,0;-.567,-3.7141,0;-1.433,-3.2141,0;-11.366,5.2321,0;-10.366,5.2321,0;-7.5,3.0981,0;-7.5,2.0981,0;-9.5,19.7321,0;-10.5,19.7321,0;-10.366,10.2321,0;-11.366,10.2321,0;-10.5,14.7321,0;-9.5,14.7321,0;-11.366,6.2321,0;-10.366,6.2321,0;-9.5,18.7321,0;-10.5,18.7321,0;-10.366,9.2321,0;-11.366,9.2321,0;-10.5,15.7321,0;-9.5,15.7321,0;-11.366,7.2321,0;-10.366,7.2321,0;-9.5,17.7321,0;-10.5,17.7321,0;-10.366,8.2321,0;-11.366,8.2321,0;-10.5,16.7321,0;-9.5,16.7321,0;-7,-.7679,0;-7,-1.7679,0;-8,-1.7679,0;-8,-.7679,0;-10.5,2.7321,0;-9.5,2.7321,0;-9.5,.7321,0;-10.5,.7321,0;-.933,-2.3481,0;-10.5,1.7321,0;-5.75,-.8349,0;-5.75,-1.701,0;.799,-2.8481,0;-11.25,-1.701,0;
Duplicates	ChEBI191110_s0_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191110_s0_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191110_s0_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191000-0000191249/ChEBI191110_s0_p0.sdf