CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186111 (100672)

Formula C₄₁H₆₇O₈P

MW 718.95

InChIKey RELOXVIBJGOZSR-XRZOXXFINA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 116

Rotat_Bonds 37

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 10.22

logP 11.2859

PSA 129.17

MR 210.525

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -432.61472

PM7_Total_Energy_ev -8481.29775

PM7_Electronic_Energy_ev -105185.07657

PM7_Dipole_Debye 1.66987

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.39

PM7_LUMO_Energy_ev -0.544

PM7_COSMO_Area_square_ang 696.73

PM7_COSMO_Volue_cubic_ang 1014.84

PM7_Electron_Affinity_ev 0.544

PM7_Ionization_Energy_ev 9.39

PM7_Energy_Gap_ev 8.846

PM7_Global_Hardness_ev 4.423

PM7_Global_Softness_ev 0.22609088853719195

PM7_Chemical_Potential_ev -4.967

PM7_Electronigativity_ev 4.967

PM7_Back_Donation_Energy_ev -1.10575

PM7_Electrophilicity_ev 2.788954216595071

OPENEYE_Name [(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-phosphonooxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate

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

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

InChI 1/C41H67O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24-25,29,31,39H,3-4,6,8-10,12,15,19,22-23,26-28,30,32-38H2,1-2H3,(H2,44,45,46)/f/h44-45H

InChI_3D 1S/C41H67O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24-25,29,31,39H,3-4,6,8-10,12,15,19,22-23,26-28,30,32-38H2,1-2H3,(H2,44,45,46)/b7-5-,13-11-,16-14-,18-17-,21-20-,25-24-,31-29-/t39-/m1/s1

AuxInfo 1/1/N:17,18,24,30,11,34,9,35,22,31,7,26,5,13,20,14,3,1,19,2,4,21,27,6,8,32,23,36,10,38,12,37,25,33,28,29,39,40,41,15,16,42,43,44,45,46,47,49,48,50/E:(44,45,46)/F:17,18,24,30,11,34,9,35,22,31,7,26,5,13,20,14,3,1,19,2,4,21,27,6,8,32,23,36,10,38,12,37,25,33,28,29,39,40,41,15,16,42,43,45,46,44,47,49,48,50/E:(44,45)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31s34;s32;s33;s36s37;;;s39s40;d15;d16;;;;s15s39;s16s41;s40;d44s45s46s49;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;s45;s46;/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;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;10,-6.5359,0;9.134,-6.0359,0;7.5,4.3301,0;9.134,1.9641,0;-4.5,-4.3301,0;10,-12.5359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;10,-7.5359,0;9.134,-5.0359,0;6.5,4.3301,0;9.134,.9641,0;10,-11.5359,0;10,-8.5359,0;9.134,-4.0359,0;9.134,-.0359,0;10,-10.5359,0;10,-9.5359,0;9.134,-3.0359,0;9.134,-1.0359,0;9.134,-2.0359,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,5.1962,0;8.268,2.4641,0;14,3.4641,0;13,4.4641,0;13,2.4641,0;8,3.4641,0;10,2.4641,0;12,3.4641,0;13,3.4641,0;.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;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;10.433,-6.2859,0;8.701,-6.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,-12.5359,0;10.5,-12.5359,0;10,-13.0359,0;-.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;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.5,-7.5359,0;10.5,-7.5359,0;9.634,-5.0359,0;8.634,-5.0359,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;10.5,-11.5359,0;9.5,-11.5359,0;9.5,-8.5359,0;10.5,-8.5359,0;9.634,-4.0359,0;8.634,-4.0359,0;8.634,-.0359,0;9.634,-.0359,0;10.5,-10.5359,0;9.5,-10.5359,0;9.5,-9.5359,0;10.5,-9.5359,0;9.634,-3.0359,0;8.634,-3.0359,0;8.634,-1.0359,0;9.634,-1.0359,0;9.634,-2.0359,0;8.634,-2.0359,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;13.433,4.7141,0;12.567,2.2141,0;

Duplicates ChEBI186111

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186111.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186111.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186111.sdf

Formula	C₄₁H₆₇O₈P
MW	718.95
InChIKey	RELOXVIBJGOZSR-XRZOXXFINA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	116
Rotat_Bonds	37
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	10.22
logP	11.2859
PSA	129.17
MR	210.525
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-432.61472
PM7_Total_Energy_ev	-8481.29775
PM7_Electronic_Energy_ev	-105185.07657
PM7_Dipole_Debye	1.66987
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.39
PM7_LUMO_Energy_ev	-0.544
PM7_COSMO_Area_square_ang	696.73
PM7_COSMO_Volue_cubic_ang	1014.84
PM7_Electron_Affinity_ev	0.544
PM7_Ionization_Energy_ev	9.39
PM7_Energy_Gap_ev	8.846
PM7_Global_Hardness_ev	4.423
PM7_Global_Softness_ev	0.22609088853719195
PM7_Chemical_Potential_ev	-4.967
PM7_Electronigativity_ev	4.967
PM7_Back_Donation_Energy_ev	-1.10575
PM7_Electrophilicity_ev	2.788954216595071
OPENEYE_Name	[(2~{R})-2-[(~{Z})-hexadec-9-enoyl]oxy-3-phosphonooxy-propyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z},19~{Z})-docosa-4,7,10,13,16,19-hexaenoate
SMILES	C(=CCC=CCC=CCC)CC=CCC=CCC=CCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C41H67O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24-25,29,31,39H,3-4,6,8-10,12,15,19,22-23,26-28,30,32-38H2,1-2H3,(H2,44,45,46)/f/h44-45H
InChI_3D	1S/C41H67O8P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-23-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,20-21,24-25,29,31,39H,3-4,6,8-10,12,15,19,22-23,26-28,30,32-38H2,1-2H3,(H2,44,45,46)/b7-5-,13-11-,16-14-,18-17-,21-20-,25-24-,31-29-/t39-/m1/s1
AuxInfo	1/1/N:17,18,24,30,11,34,9,35,22,31,7,26,5,13,20,14,3,1,19,2,4,21,27,6,8,32,23,36,10,38,12,37,25,33,28,29,39,40,41,15,16,42,43,44,45,46,47,49,48,50/E:(44,45,46)/F:17,18,24,30,11,34,9,35,22,31,7,26,5,13,20,14,3,1,19,2,4,21,27,6,8,32,23,36,10,38,12,37,25,33,28,29,39,40,41,15,16,42,43,45,46,44,47,49,48,50/E:(44,45)/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15s25;s16;s18;s26;s27;s29;s30;s31s34;s32;s33;s36s37;;;s39s40;d15;d16;;;;s15s39;s16s41;s40;d44s45s46s49;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;s45;s46;/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;-5,-1.7321,0;4,3.4641,0;-5.5,-2.5981,0;4.5,4.3301,0;10,-6.5359,0;9.134,-6.0359,0;7.5,4.3301,0;9.134,1.9641,0;-4.5,-4.3301,0;10,-12.5359,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;-4,-1.7321,0;3,3.4641,0;-5,-3.4641,0;5.5,4.3301,0;10,-7.5359,0;9.134,-5.0359,0;6.5,4.3301,0;9.134,.9641,0;10,-11.5359,0;10,-8.5359,0;9.134,-4.0359,0;9.134,-.0359,0;10,-10.5359,0;10,-9.5359,0;9.134,-3.0359,0;9.134,-1.0359,0;9.134,-2.0359,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,5.1962,0;8.268,2.4641,0;14,3.4641,0;13,4.4641,0;13,2.4641,0;8,3.4641,0;10,2.4641,0;12,3.4641,0;13,3.4641,0;.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;-5.25,-1.299,0;4.25,3.0311,0;-6,-2.5981,0;4.25,4.7631,0;10.433,-6.2859,0;8.701,-6.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,-12.5359,0;10.5,-12.5359,0;10,-13.0359,0;-.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;-4.567,-3.2141,0;-5.433,-3.7141,0;5.5,3.8301,0;5.5,4.8301,0;9.5,-7.5359,0;10.5,-7.5359,0;9.634,-5.0359,0;8.634,-5.0359,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;10.5,-11.5359,0;9.5,-11.5359,0;9.5,-8.5359,0;10.5,-8.5359,0;9.634,-4.0359,0;8.634,-4.0359,0;8.634,-.0359,0;9.634,-.0359,0;10.5,-10.5359,0;9.5,-10.5359,0;9.5,-9.5359,0;10.5,-9.5359,0;9.634,-3.0359,0;8.634,-3.0359,0;8.634,-1.0359,0;9.634,-1.0359,0;9.634,-2.0359,0;8.634,-2.0359,0;9,3.9641,0;9,2.9641,0;11,2.9641,0;11,3.9641,0;10,3.9641,0;13.433,4.7141,0;12.567,2.2141,0;
Duplicates	ChEBI186111
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186111.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186111.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186111.sdf