CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184789 (99482)

Formula C₄₅H₈₁O₈P

MW 781.1

InChIKey HBVMTCTVYSYQHG-GMPCDCHFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 135

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 134

Rotat_Bonds 44

Unbranched_Chain 21

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 14.56

logP 13.5183

PSA 129.17

MR 231.175

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -527.47749

PM7_Total_Energy_ev -9164.37004

PM7_Electronic_Energy_ev -117403.46392

PM7_Dipole_Debye 4.32487

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.536

PM7_LUMO_Energy_ev -0.391

PM7_COSMO_Area_square_ang 797.84

PM7_COSMO_Volue_cubic_ang 1125.38

PM7_Electron_Affinity_ev 0.391

PM7_Ionization_Energy_ev 9.536

PM7_Energy_Gap_ev 9.145

PM7_Global_Hardness_ev 4.5725

PM7_Global_Softness_ev 0.21869874248223073

PM7_Chemical_Potential_ev -4.9635

PM7_Electronigativity_ev 4.9635

PM7_Back_Donation_Energy_ev -1.143125

PM7_Electrophilicity_ev 2.693967441224713

OPENEYE_Name [(1~{R})-1-[[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxymethyl]-2-phosphonooxy-ethyl] docosanoate

SMILES C(=CCC=CCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC)CC=CCC=CCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC

InChI 1/C45H81O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,43H,3-11,13,15-17,19,21-24,26,28-30,32,34-42H2,1-2H3,(H2,48,49,50)/f/h48-49H

InChI_3D 1S/C45H81O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,43H,3-11,13,15-17,19,21-24,26,28-30,32,34-42H2,1-2H3,(H2,48,49,50)/b14-12-,20-18-,27-25-,33-31-/t43-/m1/s1

AuxInfo 1/1/N:12,11,21,20,26,25,28,23,30,17,32,8,34,6,36,15,38,4,40,2,42,41,13,39,1,37,3,35,14,33,5,31,7,29,16,27,22,24,18,19,43,44,45,9,10,46,47,48,49,50,51,53,52,54/E:(48,49,50)/F:12,11,21,20,26,25,28,23,30,17,32,8,34,6,36,15,38,4,40,2,42,41,13,39,1,37,3,35,14,33,5,31,7,29,16,27,22,24,18,19,43,44,45,9,10,46,47,49,50,48,51,53,52,54/E:(48,49)/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16s18;s17;s19;s20s23;s21;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;;;s43s44;d9;d10;;;;s9s43;s10s45;s44;d48s49s50s53;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;s44;s45;s49;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-7,-1.7321,0;-8.634,.634,0;7,3.4641,0;-8.634,21.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;-8.634,1.634,0;6,3.4641,0;-8.634,20.634,0;-5,-1.7321,0;4,3.4641,0;-8.634,2.634,0;5,3.4641,0;-8.634,19.634,0;-8.634,3.634,0;-8.634,18.634,0;-8.634,4.634,0;-8.634,17.634,0;-8.634,5.634,0;-8.634,16.634,0;-8.634,6.634,0;-8.634,15.634,0;-8.634,7.634,0;-8.634,14.634,0;-8.634,8.634,0;-8.634,13.634,0;-8.634,9.634,0;-8.634,12.634,0;-8.634,10.634,0;-8.634,11.634,0;-8.5,-.866,0;-10.5,-.866,0;-9.5,-.866,0;-7.5,-2.5981,0;-7.7679,.134,0;-13.5,-.866,0;-12.5,-1.866,0;-12.5,.134,0;-7.5,-.866,0;-9.5,.134,0;-11.5,-.866,0;-12.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8.134,21.634,0;-9.134,21.634,0;-8.634,22.134,0;-.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;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;-8.134,1.634,0;-9.134,1.634,0;6,3.9641,0;6,2.9641,0;-9.134,20.634,0;-8.134,20.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.134,2.634,0;-9.134,2.634,0;5,3.9641,0;5,2.9641,0;-9.134,19.634,0;-8.134,19.634,0;-8.134,3.634,0;-9.134,3.634,0;-9.134,18.634,0;-8.134,18.634,0;-8.134,4.634,0;-9.134,4.634,0;-9.134,17.634,0;-8.134,17.634,0;-8.134,5.634,0;-9.134,5.634,0;-9.134,16.634,0;-8.134,16.634,0;-8.134,6.634,0;-9.134,6.634,0;-9.134,15.634,0;-8.134,15.634,0;-8.134,7.634,0;-9.134,7.634,0;-9.134,14.634,0;-8.134,14.634,0;-8.134,8.634,0;-9.134,8.634,0;-9.134,13.634,0;-8.134,13.634,0;-8.134,9.634,0;-9.134,9.634,0;-9.134,12.634,0;-8.134,12.634,0;-8.134,10.634,0;-9.134,10.634,0;-9.134,11.634,0;-8.134,11.634,0;-8.5,-1.366,0;-8.5,-.366,0;-10.5,-.366,0;-10.5,-1.366,0;-9.5,-1.366,0;-12.933,-2.116,0;-12.067,.384,0;

Duplicates ChEBI184789

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184789.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184789.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184789.sdf

Formula	C₄₅H₈₁O₈P
MW	781.1
InChIKey	HBVMTCTVYSYQHG-GMPCDCHFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	135
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	134
Rotat_Bonds	44
Unbranched_Chain	21
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	14.56
logP	13.5183
PSA	129.17
MR	231.175
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-527.47749
PM7_Total_Energy_ev	-9164.37004
PM7_Electronic_Energy_ev	-117403.46392
PM7_Dipole_Debye	4.32487
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.536
PM7_LUMO_Energy_ev	-0.391
PM7_COSMO_Area_square_ang	797.84
PM7_COSMO_Volue_cubic_ang	1125.38
PM7_Electron_Affinity_ev	0.391
PM7_Ionization_Energy_ev	9.536
PM7_Energy_Gap_ev	9.145
PM7_Global_Hardness_ev	4.5725
PM7_Global_Softness_ev	0.21869874248223073
PM7_Chemical_Potential_ev	-4.9635
PM7_Electronigativity_ev	4.9635
PM7_Back_Donation_Energy_ev	-1.143125
PM7_Electrophilicity_ev	2.693967441224713
OPENEYE_Name	[(1~{R})-1-[[(5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoyl]oxymethyl]-2-phosphonooxy-ethyl] docosanoate
SMILES	C(=CCC=CCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCCCCCCCC)CC=CCC=CCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C45H81O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,43H,3-11,13,15-17,19,21-24,26,28-30,32,34-42H2,1-2H3,(H2,48,49,50)/f/h48-49H
InChI_3D	1S/C45H81O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,25,27,31,33,43H,3-11,13,15-17,19,21-24,26,28-30,32,34-42H2,1-2H3,(H2,48,49,50)/b14-12-,20-18-,27-25-,33-31-/t43-/m1/s1
AuxInfo	1/1/N:12,11,21,20,26,25,28,23,30,17,32,8,34,6,36,15,38,4,40,2,42,41,13,39,1,37,3,35,14,33,5,31,7,29,16,27,22,24,18,19,43,44,45,9,10,46,47,48,49,50,51,53,52,54/E:(48,49,50)/F:12,11,21,20,26,25,28,23,30,17,32,8,34,6,36,15,38,4,40,2,42,41,13,39,1,37,3,35,14,33,5,31,7,29,16,27,22,24,18,19,43,44,45,9,10,46,47,49,50,48,51,53,52,54/E:(48,49)/rA:135cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;;;s1s2;s3s5;s4s6;s7;s8;s9;s10;s11;s12;s16s18;s17;s19;s20s23;s21;s24;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37;s38;s39;s40s41;;;s43s44;d9;d10;;;;s9s43;s10s45;s44;d48s49s50s53;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;s44;s45;s49;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;-2.5,-.866,0;1.5,2.5981,0;-3,-1.7321,0;2,3.4641,0;-7,-1.7321,0;-8.634,.634,0;7,3.4641,0;-8.634,21.634,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-6,-1.7321,0;-8.634,1.634,0;6,3.4641,0;-8.634,20.634,0;-5,-1.7321,0;4,3.4641,0;-8.634,2.634,0;5,3.4641,0;-8.634,19.634,0;-8.634,3.634,0;-8.634,18.634,0;-8.634,4.634,0;-8.634,17.634,0;-8.634,5.634,0;-8.634,16.634,0;-8.634,6.634,0;-8.634,15.634,0;-8.634,7.634,0;-8.634,14.634,0;-8.634,8.634,0;-8.634,13.634,0;-8.634,9.634,0;-8.634,12.634,0;-8.634,10.634,0;-8.634,11.634,0;-8.5,-.866,0;-10.5,-.866,0;-9.5,-.866,0;-7.5,-2.5981,0;-7.7679,.134,0;-13.5,-.866,0;-12.5,-1.866,0;-12.5,.134,0;-7.5,-.866,0;-9.5,.134,0;-11.5,-.866,0;-12.5,-.866,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;-2.75,-.433,0;1.75,2.1651,0;-2.75,-2.1651,0;1.75,3.8971,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-8.134,21.634,0;-9.134,21.634,0;-8.634,22.134,0;-.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;3,2.9641,0;3,3.9641,0;-6,-2.2321,0;-6,-1.2321,0;-8.134,1.634,0;-9.134,1.634,0;6,3.9641,0;6,2.9641,0;-9.134,20.634,0;-8.134,20.634,0;-5,-1.2321,0;-5,-2.2321,0;4,2.9641,0;4,3.9641,0;-8.134,2.634,0;-9.134,2.634,0;5,3.9641,0;5,2.9641,0;-9.134,19.634,0;-8.134,19.634,0;-8.134,3.634,0;-9.134,3.634,0;-9.134,18.634,0;-8.134,18.634,0;-8.134,4.634,0;-9.134,4.634,0;-9.134,17.634,0;-8.134,17.634,0;-8.134,5.634,0;-9.134,5.634,0;-9.134,16.634,0;-8.134,16.634,0;-8.134,6.634,0;-9.134,6.634,0;-9.134,15.634,0;-8.134,15.634,0;-8.134,7.634,0;-9.134,7.634,0;-9.134,14.634,0;-8.134,14.634,0;-8.134,8.634,0;-9.134,8.634,0;-9.134,13.634,0;-8.134,13.634,0;-8.134,9.634,0;-9.134,9.634,0;-9.134,12.634,0;-8.134,12.634,0;-8.134,10.634,0;-9.134,10.634,0;-9.134,11.634,0;-8.134,11.634,0;-8.5,-1.366,0;-8.5,-.366,0;-10.5,-.366,0;-10.5,-1.366,0;-9.5,-1.366,0;-12.933,-2.116,0;-12.067,.384,0;
Duplicates	ChEBI184789
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184789.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184789.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184789.sdf