CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186809_p0 (101297)

Formula C₄₁H₆₉O₈P

MW 720.97

InChIKey UWYUAGTZXZYKAQ-XRZOXXFINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 118

Rotat_Bonds 38

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 10.87

logP 11.5099

PSA 129.17

MR 210.999

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -465.24934

PM7_Total_Energy_ev -8509.05494

PM7_Electronic_Energy_ev -111255.09691

PM7_Dipole_Debye 0.88941

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.302

PM7_LUMO_Energy_ev -0.448

PM7_COSMO_Area_square_ang 626.61

PM7_COSMO_Volue_cubic_ang 1052.74

PM7_Electron_Affinity_ev 0.448

PM7_Ionization_Energy_ev 9.302

PM7_Energy_Gap_ev 8.854

PM7_Global_Hardness_ev 4.427

PM7_Global_Softness_ev 0.225886604924328

PM7_Chemical_Potential_ev -4.875

PM7_Electronigativity_ev 4.875

PM7_Back_Donation_Energy_ev -1.10675

PM7_Electrophilicity_ev 2.6841681725773663

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

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

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

InChI 1/C41H69O8P/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/h6,8,11-14,17-19,21,25,27,39H,3-5,7,9-10,15-16,20,22-24,26,28-38H2,1-2H3,(H2,44,45,46)/f/h44-45H

InChI_3D 1S/C41H69O8P/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/h6,8,11-14,17-19,21,25,27,39H,3-5,7,9-10,15-16,20,22-24,26,28-38H2,1-2H3,(H2,44,45,46)/b8-6-,13-11-,14-12-,19-17-,21-18-,27-25-/t39-/m1/s1

AuxInfo 1/1/N:16,15,27,21,33,9,29,5,23,18,11,3,7,1,20,17,8,2,12,24,4,30,19,34,6,36,10,38,22,37,28,35,31,32,25,26,39,40,41,13,14,42,43,44,45,46,47,49,48,50/E:(44,45,46)/F:16,15,27,21,33,9,29,5,23,18,11,3,7,1,20,17,8,2,12,24,4,30,19,34,6,36,10,38,22,37,28,35,31,32,25,26,39,40,41,13,14,42,43,45,46,44,47,49,48,50/E:(44,45)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25s28;s26;s27s29;s30;s32;s34;s35;s36s37;;;s39s40;d13;d14;;;;s13s39;s14s41;s40;d44s45s46s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s45;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-1.634,3.0981,0;12.2942,-5.0263,0;11.2942,-3.2942,0;0,-3.4641,0;-1.634,4.0981,0;13.2942,-5.0263,0;10.2942,-3.2942,0;2.6962,6.5981,0;5.2942,5.366,0;-2,-3.4641,0;15.7942,-9.3564,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;11.7942,-4.1603,0;-1,-3.4641,0;-.7679,4.5981,0;13.7942,-5.8923,0;9.7942,-2.4282,0;1.8301,6.0981,0;5.7942,4.5,0;15.2942,-8.4904,0;.0981,5.0981,0;14.2942,-6.7583,0;9.2942,-1.5622,0;.9641,5.5981,0;6.2942,3.634,0;14.7942,-7.6244,0;8.7942,-.6962,0;6.7942,2.768,0;8.2942,.1699,0;7.2942,1.9019,0;7.7942,1.0359,0;4.4282,6.5981,0;6.1603,7.5981,0;5.2942,7.0981,0;2.6962,7.5981,0;4.2942,5.366,0;8.7583,9.0981,0;7.3923,9.4641,0;8.3923,7.7321,0;3.5622,6.0981,0;5.7942,6.2321,0;7.0263,8.0981,0;7.8923,8.5981,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-1.201,2.8481,0;12.0442,-5.4593,0;11.5442,-2.8612,0;.25,-3.8971,0;-2.067,4.3481,0;13.5442,-4.5933,0;10.0442,-3.7272,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;15.3612,-9.6064,0;16.2272,-9.1064,0;16.0442,-9.7894,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,3.0311,0;-2.933,2.3481,0;12.2272,-3.9103,0;11.3612,-4.4103,0;-1,-2.9641,0;-1,-3.9641,0;-.5179,4.1651,0;-1.0179,5.0311,0;13.3612,-6.1423,0;14.2272,-5.6423,0;10.2272,-2.1782,0;9.3612,-2.6782,0;1.5801,6.5311,0;2.0801,5.6651,0;5.3612,4.25,0;6.2272,4.75,0;15.7272,-8.2404,0;14.8612,-8.7404,0;.3481,4.6651,0;-.1519,5.5311,0;13.8612,-7.0083,0;14.7272,-6.5083,0;9.7272,-1.3122,0;8.8612,-1.8122,0;.7141,6.0311,0;1.2141,5.1651,0;5.8612,3.384,0;6.7272,3.884,0;15.2272,-7.3744,0;14.3612,-7.8744,0;9.2272,-.4462,0;8.3612,-.9462,0;6.3612,2.518,0;7.2272,3.018,0;8.7272,.4199,0;7.8612,-.0801,0;6.8612,1.6519,0;7.7272,2.1519,0;8.2272,1.2859,0;7.3612,.7859,0;4.1782,7.0311,0;4.6782,6.1651,0;6.4103,7.1651,0;5.9103,8.0311,0;5.0442,7.5311,0;7.6423,9.8971,0;8.1423,7.299,0;

Duplicates ChEBI186809_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186809_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186809_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186809_p0.sdf

Formula	C₄₁H₆₉O₈P
MW	720.97
InChIKey	UWYUAGTZXZYKAQ-XRZOXXFINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	118
Rotat_Bonds	38
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	10.87
logP	11.5099
PSA	129.17
MR	210.999
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-465.24934
PM7_Total_Energy_ev	-8509.05494
PM7_Electronic_Energy_ev	-111255.09691
PM7_Dipole_Debye	0.88941
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.302
PM7_LUMO_Energy_ev	-0.448
PM7_COSMO_Area_square_ang	626.61
PM7_COSMO_Volue_cubic_ang	1052.74
PM7_Electron_Affinity_ev	0.448
PM7_Ionization_Energy_ev	9.302
PM7_Energy_Gap_ev	8.854
PM7_Global_Hardness_ev	4.427
PM7_Global_Softness_ev	0.225886604924328
PM7_Chemical_Potential_ev	-4.875
PM7_Electronigativity_ev	4.875
PM7_Back_Donation_Energy_ev	-1.10675
PM7_Electrophilicity_ev	2.6841681725773663
OPENEYE_Name	[(1~{R})-1-[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxymethyl]-2-phosphonooxy-ethyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C41H69O8P/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/h6,8,11-14,17-19,21,25,27,39H,3-5,7,9-10,15-16,20,22-24,26,28-38H2,1-2H3,(H2,44,45,46)/f/h44-45H
InChI_3D	1S/C41H69O8P/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/h6,8,11-14,17-19,21,25,27,39H,3-5,7,9-10,15-16,20,22-24,26,28-38H2,1-2H3,(H2,44,45,46)/b8-6-,13-11-,14-12-,19-17-,21-18-,27-25-/t39-/m1/s1
AuxInfo	1/1/N:16,15,27,21,33,9,29,5,23,18,11,3,7,1,20,17,8,2,12,24,4,30,19,34,6,36,10,38,22,37,28,35,31,32,25,26,39,40,41,13,14,42,43,44,45,46,47,49,48,50/E:(44,45,46)/F:16,15,27,21,33,9,29,5,23,18,11,3,7,1,20,17,8,2,12,24,4,30,19,34,6,36,10,38,22,37,28,35,31,32,25,26,39,40,41,13,14,42,43,45,46,44,47,49,48,50/E:(44,45)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25s28;s26;s27s29;s30;s32;s34;s35;s36s37;;;s39s40;d13;d14;;;;s13s39;s14s41;s40;d44s45s46s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s45;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-1.634,3.0981,0;12.2942,-5.0263,0;11.2942,-3.2942,0;0,-3.4641,0;-1.634,4.0981,0;13.2942,-5.0263,0;10.2942,-3.2942,0;2.6962,6.5981,0;5.2942,5.366,0;-2,-3.4641,0;15.7942,-9.3564,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;11.7942,-4.1603,0;-1,-3.4641,0;-.7679,4.5981,0;13.7942,-5.8923,0;9.7942,-2.4282,0;1.8301,6.0981,0;5.7942,4.5,0;15.2942,-8.4904,0;.0981,5.0981,0;14.2942,-6.7583,0;9.2942,-1.5622,0;.9641,5.5981,0;6.2942,3.634,0;14.7942,-7.6244,0;8.7942,-.6962,0;6.7942,2.768,0;8.2942,.1699,0;7.2942,1.9019,0;7.7942,1.0359,0;4.4282,6.5981,0;6.1603,7.5981,0;5.2942,7.0981,0;2.6962,7.5981,0;4.2942,5.366,0;8.7583,9.0981,0;7.3923,9.4641,0;8.3923,7.7321,0;3.5622,6.0981,0;5.7942,6.2321,0;7.0263,8.0981,0;7.8923,8.5981,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-1.201,2.8481,0;12.0442,-5.4593,0;11.5442,-2.8612,0;.25,-3.8971,0;-2.067,4.3481,0;13.5442,-4.5933,0;10.0442,-3.7272,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;15.3612,-9.6064,0;16.2272,-9.1064,0;16.0442,-9.7894,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,3.0311,0;-2.933,2.3481,0;12.2272,-3.9103,0;11.3612,-4.4103,0;-1,-2.9641,0;-1,-3.9641,0;-.5179,4.1651,0;-1.0179,5.0311,0;13.3612,-6.1423,0;14.2272,-5.6423,0;10.2272,-2.1782,0;9.3612,-2.6782,0;1.5801,6.5311,0;2.0801,5.6651,0;5.3612,4.25,0;6.2272,4.75,0;15.7272,-8.2404,0;14.8612,-8.7404,0;.3481,4.6651,0;-.1519,5.5311,0;13.8612,-7.0083,0;14.7272,-6.5083,0;9.7272,-1.3122,0;8.8612,-1.8122,0;.7141,6.0311,0;1.2141,5.1651,0;5.8612,3.384,0;6.7272,3.884,0;15.2272,-7.3744,0;14.3612,-7.8744,0;9.2272,-.4462,0;8.3612,-.9462,0;6.3612,2.518,0;7.2272,3.018,0;8.7272,.4199,0;7.8612,-.0801,0;6.8612,1.6519,0;7.7272,2.1519,0;8.2272,1.2859,0;7.3612,.7859,0;4.1782,7.0311,0;4.6782,6.1651,0;6.4103,7.1651,0;5.9103,8.0311,0;5.0442,7.5311,0;7.6423,9.8971,0;8.1423,7.299,0;
Duplicates	ChEBI186809_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186809_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186809_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186750-0000186999/ChEBI186809_p0.sdf