CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186104 (100665)

Formula C₄₁H₆₅O₈P

MW 716.93

InChIKey AHTHUSKIOHWRRD-XRZOXXFINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 115

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 114

Rotat_Bonds 36

Unbranched_Chain 19

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 9.56

logP 11.0619

PSA 129.17

MR 210.051

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -410.9915

PM7_Total_Energy_ev -8453.57837

PM7_Electronic_Energy_ev -104787.25699

PM7_Dipole_Debye 2.65146

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.561

PM7_LUMO_Energy_ev -0.017

PM7_COSMO_Area_square_ang 687.75

PM7_COSMO_Volue_cubic_ang 996.42

PM7_Electron_Affinity_ev 0.017

PM7_Ionization_Energy_ev 9.561

PM7_Energy_Gap_ev 9.544

PM7_Global_Hardness_ev 4.772

PM7_Global_Softness_ev 0.20955574182732606

PM7_Chemical_Potential_ev -4.789

PM7_Electronigativity_ev 4.789

PM7_Back_Donation_Energy_ev -1.193

PM7_Electrophilicity_ev 2.403030280804694

OPENEYE_Name [(1~{R})-1-[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxymethyl]-2-phosphonooxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate

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

Canonical_SMILES CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C41H65O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27-28,30,39H,3-5,7,9-10,15-16,20,23,26,29,31-38H2,1-2H3,(H2,44,45,46)/f/h44-45H

InChI_3D 1S/C41H65O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27-28,30,39H,3-5,7,9-10,15-16,20,23,26,29,31-38H2,1-2H3,(H2,44,45,46)/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t39-/m1/s1

AuxInfo 1/1/N:20,19,33,27,38,13,36,9,30,23,16,5,12,1,26,21,8,3,4,22,7,2,25,6,11,24,15,10,29,14,35,28,37,34,31,32,39,40,41,17,18,42,43,44,45,46,47,49,48,50/E:(44,45,46)/F:20,19,33,27,38,13,36,9,30,23,16,5,12,1,26,21,8,3,4,22,7,2,25,6,11,24,15,10,29,14,35,28,37,34,31,32,39,40,41,17,18,42,43,45,46,44,47,49,48,50/E:(44,45)/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s19;s14;s15;s16;s17;s18;s20;s28s32;s29;s30;s31s35;s33s36;;;s39s40;d17;d18;;;;s17s39;s18s41;s40;d44s45s46s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;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;s45;s46;/rC:;-13.2942,7.7583,0;-1,1.7321,0;-13.2942,9.7583,0;-.5,-.866,0;-12.4282,7.2583,0;-.5,2.5981,0;-14.1602,10.2583,0;.5,-2.5981,0;-10.6961,8.2583,0;-1.5,4.3301,0;-14.1602,12.2583,0;0,-3.4641,0;-9.8301,7.7583,0;-1,5.1962,0;-15.0263,12.7583,0;-3.5,9.5263,0;-6.366,9.7583,0;-2,-3.4641,0;-15.0263,17.7583,0;-.5,.866,0;-13.2942,8.7583,0;0,-1.7321,0;-11.5622,7.7583,0;-1,3.4641,0;-14.1602,11.2583,0;-1,-3.4641,0;-8.9641,8.2583,0;-1.5,6.0622,0;-15.0263,13.7583,0;-3,8.6603,0;-7.232,9.2583,0;-15.0263,16.7583,0;-8.0981,8.7583,0;-2,6.9282,0;-15.0263,14.7583,0;-2.5,7.7942,0;-15.0263,15.7583,0;-5,10.3923,0;-6,12.1244,0;-5.5,11.2583,0;-3,10.3923,0;-5.5,9.2583,0;-7.5,14.7224,0;-6.134,14.3564,0;-7.866,13.3564,0;-4.5,9.5263,0;-6.366,10.7583,0;-6.5,12.9904,0;-7,13.8564,0;.5,0,0;-13.7272,7.5083,0;-1.5,1.7321,0;-12.8612,10.0083,0;-1,-.866,0;-12.4282,6.7583,0;0,2.5981,0;-14.5933,10.0083,0;1,-2.5981,0;-10.6961,8.7583,0;-2,4.3301,0;-13.7272,12.5083,0;.25,-3.8971,0;-9.8301,7.2583,0;-.5,5.1962,0;-15.4593,12.5083,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-14.5263,17.7583,0;-15.5263,17.7583,0;-15.0263,18.2583,0;-.933,.616,0;-.067,1.116,0;-12.7942,8.7583,0;-13.7942,8.7583,0;.433,-1.4821,0;-.433,-1.9821,0;-11.8122,8.1913,0;-11.3122,7.3253,0;-1.433,3.2141,0;-.567,3.7141,0;-13.6602,11.2583,0;-14.6602,11.2583,0;-1,-2.9641,0;-1,-3.9641,0;-9.2141,8.6913,0;-8.7141,7.8253,0;-1.933,5.8122,0;-1.067,6.3122,0;-14.5263,13.7583,0;-15.5263,13.7583,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-15.5263,16.7583,0;-14.5263,16.7583,0;-8.3481,9.1913,0;-7.8481,8.3253,0;-2.433,6.6782,0;-1.567,7.1782,0;-14.5263,14.7583,0;-15.5263,14.7583,0;-2.067,8.0442,0;-2.933,7.5442,0;-15.5263,15.7583,0;-14.5263,15.7583,0;-4.567,10.6423,0;-5.433,10.1423,0;-6.433,11.8744,0;-5.567,12.3744,0;-5.067,11.5083,0;-6.134,14.8564,0;-7.866,12.8564,0;

Duplicates ChEBI186104

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186104.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186104.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186104.sdf

Formula	C₄₁H₆₅O₈P
MW	716.93
InChIKey	AHTHUSKIOHWRRD-XRZOXXFINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	115
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	114
Rotat_Bonds	36
Unbranched_Chain	19
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	9.56
logP	11.0619
PSA	129.17
MR	210.051
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-410.9915
PM7_Total_Energy_ev	-8453.57837
PM7_Electronic_Energy_ev	-104787.25699
PM7_Dipole_Debye	2.65146
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.561
PM7_LUMO_Energy_ev	-0.017
PM7_COSMO_Area_square_ang	687.75
PM7_COSMO_Volue_cubic_ang	996.42
PM7_Electron_Affinity_ev	0.017
PM7_Ionization_Energy_ev	9.561
PM7_Energy_Gap_ev	9.544
PM7_Global_Hardness_ev	4.772
PM7_Global_Softness_ev	0.20955574182732606
PM7_Chemical_Potential_ev	-4.789
PM7_Electronigativity_ev	4.789
PM7_Back_Donation_Energy_ev	-1.193
PM7_Electrophilicity_ev	2.403030280804694
OPENEYE_Name	[(1~{R})-1-[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxymethyl]-2-phosphonooxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCC=CCC=CCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C41H65O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27-28,30,39H,3-5,7,9-10,15-16,20,23,26,29,31-38H2,1-2H3,(H2,44,45,46)/f/h44-45H
InChI_3D	1S/C41H65O8P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(43)49-39(38-48-50(44,45)46)37-47-40(42)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21-22,24-25,27-28,30,39H,3-5,7,9-10,15-16,20,23,26,29,31-38H2,1-2H3,(H2,44,45,46)/b8-6-,13-11-,14-12-,19-17-,21-18-,24-22-,27-25-,30-28-/t39-/m1/s1
AuxInfo	1/1/N:20,19,33,27,38,13,36,9,30,23,16,5,12,1,26,21,8,3,4,22,7,2,25,6,11,24,15,10,29,14,35,28,37,34,31,32,39,40,41,17,18,42,43,44,45,46,47,49,48,50/E:(44,45,46)/F:20,19,33,27,38,13,36,9,30,23,16,5,12,1,26,21,8,3,4,22,7,2,25,6,11,24,15,10,29,14,35,28,37,34,31,32,39,40,41,17,18,42,43,45,46,44,47,49,48,50/E:(44,45)/rA:115cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s19;s14;s15;s16;s17;s18;s20;s28s32;s29;s30;s31s35;s33s36;;;s39s40;d17;d18;;;;s17s39;s18s41;s40;d44s45s46s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;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;s45;s46;/rC:;-13.2942,7.7583,0;-1,1.7321,0;-13.2942,9.7583,0;-.5,-.866,0;-12.4282,7.2583,0;-.5,2.5981,0;-14.1602,10.2583,0;.5,-2.5981,0;-10.6961,8.2583,0;-1.5,4.3301,0;-14.1602,12.2583,0;0,-3.4641,0;-9.8301,7.7583,0;-1,5.1962,0;-15.0263,12.7583,0;-3.5,9.5263,0;-6.366,9.7583,0;-2,-3.4641,0;-15.0263,17.7583,0;-.5,.866,0;-13.2942,8.7583,0;0,-1.7321,0;-11.5622,7.7583,0;-1,3.4641,0;-14.1602,11.2583,0;-1,-3.4641,0;-8.9641,8.2583,0;-1.5,6.0622,0;-15.0263,13.7583,0;-3,8.6603,0;-7.232,9.2583,0;-15.0263,16.7583,0;-8.0981,8.7583,0;-2,6.9282,0;-15.0263,14.7583,0;-2.5,7.7942,0;-15.0263,15.7583,0;-5,10.3923,0;-6,12.1244,0;-5.5,11.2583,0;-3,10.3923,0;-5.5,9.2583,0;-7.5,14.7224,0;-6.134,14.3564,0;-7.866,13.3564,0;-4.5,9.5263,0;-6.366,10.7583,0;-6.5,12.9904,0;-7,13.8564,0;.5,0,0;-13.7272,7.5083,0;-1.5,1.7321,0;-12.8612,10.0083,0;-1,-.866,0;-12.4282,6.7583,0;0,2.5981,0;-14.5933,10.0083,0;1,-2.5981,0;-10.6961,8.7583,0;-2,4.3301,0;-13.7272,12.5083,0;.25,-3.8971,0;-9.8301,7.2583,0;-.5,5.1962,0;-15.4593,12.5083,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-14.5263,17.7583,0;-15.5263,17.7583,0;-15.0263,18.2583,0;-.933,.616,0;-.067,1.116,0;-12.7942,8.7583,0;-13.7942,8.7583,0;.433,-1.4821,0;-.433,-1.9821,0;-11.8122,8.1913,0;-11.3122,7.3253,0;-1.433,3.2141,0;-.567,3.7141,0;-13.6602,11.2583,0;-14.6602,11.2583,0;-1,-2.9641,0;-1,-3.9641,0;-9.2141,8.6913,0;-8.7141,7.8253,0;-1.933,5.8122,0;-1.067,6.3122,0;-14.5263,13.7583,0;-15.5263,13.7583,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-15.5263,16.7583,0;-14.5263,16.7583,0;-8.3481,9.1913,0;-7.8481,8.3253,0;-2.433,6.6782,0;-1.567,7.1782,0;-14.5263,14.7583,0;-15.5263,14.7583,0;-2.067,8.0442,0;-2.933,7.5442,0;-15.5263,15.7583,0;-14.5263,15.7583,0;-4.567,10.6423,0;-5.433,10.1423,0;-6.433,11.8744,0;-5.567,12.3744,0;-5.067,11.5083,0;-6.134,14.8564,0;-7.866,12.8564,0;
Duplicates	ChEBI186104
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186104.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186104.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186104.sdf