CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186161_p0 (100712)

Formula C₄₁H₆₉O₈P

MW 720.97

InChIKey MRRHUGIHSOIWQA-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 -460.59168

PM7_Total_Energy_ev -8508.96423

PM7_Electronic_Energy_ev -112747.01326

PM7_Dipole_Debye 5.15389

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.371

PM7_LUMO_Energy_ev -0.295

PM7_COSMO_Area_square_ang 628.64

PM7_COSMO_Volue_cubic_ang 1055.1

PM7_Electron_Affinity_ev 0.295

PM7_Ionization_Energy_ev 9.371

PM7_Energy_Gap_ev 9.076

PM7_Global_Hardness_ev 4.538

PM7_Global_Softness_ev 0.22036139268400176

PM7_Chemical_Potential_ev -4.833

PM7_Electronigativity_ev 4.833

PM7_Back_Donation_Energy_ev -1.1345

PM7_Electrophilicity_ev 2.5735884750991627

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

SMILES C(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)O)CC=CCC=CCCCCC

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O

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/h11-14,17-19,21-22,24,28,30,39H,3-10,15-16,20,23,25-27,29,31-38H2,1-2H3,(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/h11-14,17-19,21-22,24,28,30,39H,3-10,15-16,20,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/b13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t39-/m1/s1

AuxInfo 1/1/N:15,16,27,28,34,35,30,31,22,23,10,11,6,7,19,20,4,8,2,17,12,1,24,3,32,18,36,5,38,9,37,21,33,29,25,26,39,40,41,13,14,42,43,44,45,46,47,49,48,50/E:(44,45,46)/F:15,16,27,28,34,35,30,31,22,23,10,11,6,7,19,20,4,8,2,17,12,1,24,3,32,18,36,5,38,9,37,21,33,29,25,26,39,40,41,13,14,42,43,45,46,44,47,49,48,50/E:(44,45)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s21s26;s22;s23;s24;s25;s27s30;s28s31;s32;s33;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;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;-7.7583,-14.2942,0;-6.0263,-13.2942,0;0,-3.4641,0;2,3.4641,0;-8.6244,-13.7942,0;-5.1603,-13.7942,0;1.7679,-9.7942,0;2,-6.9282,0;7,3.4641,0;-12.9545,-16.2942,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-6.8923,-13.7942,0;.5,-4.3301,0;3,3.4641,0;-9.4904,-14.2942,0;-4.2942,-13.2942,0;.9019,-10.2942,0;1.5,-6.0622,0;6,3.4641,0;-12.0885,-15.7942,0;1,-5.1962,0;4,3.4641,0;-10.3564,-14.7942,0;-3.4282,-12.7942,0;.0359,-10.7942,0;5,3.4641,0;-11.2224,-15.2942,0;-2.5622,-12.2942,0;-.8301,-11.2942,0;-1.6962,-11.7942,0;2.634,-8.2942,0;4.366,-7.2942,0;3.5,-7.7942,0;2.634,-10.2942,0;1.5,-7.7942,0;6.9641,-5.7942,0;6.5981,-7.1603,0;5.5981,-5.4282,0;1.7679,-8.7942,0;3,-6.9282,0;5.232,-6.7942,0;6.0981,-6.2942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-7.7583,-14.7942,0;-6.0263,-12.7942,0;-.5,-3.4641,0;1.75,3.8971,0;-8.6244,-13.2942,0;-5.1603,-14.2942,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-12.7045,-16.7272,0;-13.2045,-15.8612,0;-13.3875,-16.5442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-7.1423,-13.3612,0;-6.6423,-14.2272,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;-9.2404,-14.7272,0;-9.7404,-13.8612,0;-4.5442,-12.8612,0;-4.0442,-13.7272,0;1.1519,-10.7272,0;.6519,-9.8612,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;-12.3385,-15.3612,0;-11.8385,-16.2272,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;-10.1064,-15.2272,0;-10.6064,-14.3612,0;-3.6782,-12.3612,0;-3.1782,-13.2272,0;.2859,-11.2272,0;-.2141,-10.3612,0;5,3.9641,0;5,2.9641,0;-11.4724,-14.8612,0;-10.9724,-15.7272,0;-2.8122,-11.8612,0;-2.3122,-12.7272,0;-.5801,-11.7272,0;-1.0801,-10.8612,0;-1.9462,-11.3612,0;-1.4462,-12.2272,0;2.884,-8.7272,0;2.384,-7.8612,0;4.116,-6.8612,0;4.616,-7.7272,0;3.75,-8.2272,0;7.0981,-7.1603,0;5.0981,-5.4282,0;

Duplicates ChEBI186161_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186161_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186161_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186161_p0.sdf

Formula	C₄₁H₆₉O₈P
MW	720.97
InChIKey	MRRHUGIHSOIWQA-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	-460.59168
PM7_Total_Energy_ev	-8508.96423
PM7_Electronic_Energy_ev	-112747.01326
PM7_Dipole_Debye	5.15389
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.371
PM7_LUMO_Energy_ev	-0.295
PM7_COSMO_Area_square_ang	628.64
PM7_COSMO_Volue_cubic_ang	1055.1
PM7_Electron_Affinity_ev	0.295
PM7_Ionization_Energy_ev	9.371
PM7_Energy_Gap_ev	9.076
PM7_Global_Hardness_ev	4.538
PM7_Global_Softness_ev	0.22036139268400176
PM7_Chemical_Potential_ev	-4.833
PM7_Electronigativity_ev	4.833
PM7_Back_Donation_Energy_ev	-1.1345
PM7_Electrophilicity_ev	2.5735884750991627
OPENEYE_Name	[(1~{R})-1-[[(9~{Z},12~{Z})-octadeca-9,12-dienoyl]oxymethyl]-2-phosphonooxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z})-icosa-5,8,11,14-tetraenoate
SMILES	C(=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(O)O)CC=CCC=CCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O
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/h11-14,17-19,21-22,24,28,30,39H,3-10,15-16,20,23,25-27,29,31-38H2,1-2H3,(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/h11-14,17-19,21-22,24,28,30,39H,3-10,15-16,20,23,25-27,29,31-38H2,1-2H3,(H2,44,45,46)/b13-11-,14-12-,19-17-,21-18-,24-22-,30-28-/t39-/m1/s1
AuxInfo	1/1/N:15,16,27,28,34,35,30,31,22,23,10,11,6,7,19,20,4,8,2,17,12,1,24,3,32,18,36,5,38,9,37,21,33,29,25,26,39,40,41,13,14,42,43,44,45,46,47,49,48,50/E:(44,45,46)/F:15,16,27,28,34,35,30,31,22,23,10,11,6,7,19,20,4,8,2,17,12,1,24,3,32,18,36,5,38,9,37,21,33,29,25,26,39,40,41,13,14,42,43,45,46,44,47,49,48,50/E:(44,45)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9;s10;s11;s12;s13;s14;s15;s16;s21s26;s22;s23;s24;s25;s27s30;s28s31;s32;s33;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;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;-7.7583,-14.2942,0;-6.0263,-13.2942,0;0,-3.4641,0;2,3.4641,0;-8.6244,-13.7942,0;-5.1603,-13.7942,0;1.7679,-9.7942,0;2,-6.9282,0;7,3.4641,0;-12.9545,-16.2942,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-6.8923,-13.7942,0;.5,-4.3301,0;3,3.4641,0;-9.4904,-14.2942,0;-4.2942,-13.2942,0;.9019,-10.2942,0;1.5,-6.0622,0;6,3.4641,0;-12.0885,-15.7942,0;1,-5.1962,0;4,3.4641,0;-10.3564,-14.7942,0;-3.4282,-12.7942,0;.0359,-10.7942,0;5,3.4641,0;-11.2224,-15.2942,0;-2.5622,-12.2942,0;-.8301,-11.2942,0;-1.6962,-11.7942,0;2.634,-8.2942,0;4.366,-7.2942,0;3.5,-7.7942,0;2.634,-10.2942,0;1.5,-7.7942,0;6.9641,-5.7942,0;6.5981,-7.1603,0;5.5981,-5.4282,0;1.7679,-8.7942,0;3,-6.9282,0;5.232,-6.7942,0;6.0981,-6.2942,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;-7.7583,-14.7942,0;-6.0263,-12.7942,0;-.5,-3.4641,0;1.75,3.8971,0;-8.6244,-13.2942,0;-5.1603,-14.2942,0;7,2.9641,0;7,3.9641,0;7.5,3.4641,0;-12.7045,-16.7272,0;-13.2045,-15.8612,0;-13.3875,-16.5442,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-7.1423,-13.3612,0;-6.6423,-14.2272,0;.933,-4.0801,0;.067,-4.5801,0;3,2.9641,0;3,3.9641,0;-9.2404,-14.7272,0;-9.7404,-13.8612,0;-4.5442,-12.8612,0;-4.0442,-13.7272,0;1.1519,-10.7272,0;.6519,-9.8612,0;1.067,-6.3122,0;1.933,-5.8122,0;6,3.9641,0;6,2.9641,0;-12.3385,-15.3612,0;-11.8385,-16.2272,0;1.433,-4.9462,0;.567,-5.4462,0;4,2.9641,0;4,3.9641,0;-10.1064,-15.2272,0;-10.6064,-14.3612,0;-3.6782,-12.3612,0;-3.1782,-13.2272,0;.2859,-11.2272,0;-.2141,-10.3612,0;5,3.9641,0;5,2.9641,0;-11.4724,-14.8612,0;-10.9724,-15.7272,0;-2.8122,-11.8612,0;-2.3122,-12.7272,0;-.5801,-11.7272,0;-1.0801,-10.8612,0;-1.9462,-11.3612,0;-1.4462,-12.2272,0;2.884,-8.7272,0;2.384,-7.8612,0;4.116,-6.8612,0;4.616,-7.7272,0;3.75,-8.2272,0;7.0981,-7.1603,0;5.0981,-5.4282,0;
Duplicates	ChEBI186161_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186161_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186161_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186161_p0.sdf