CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185601 (100215)

Formula C₄₀H₆₅O₈P

MW 704.92

InChIKey HOLFBKHDOFJAJE-MYFIFYGHNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 113

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 9.72

logP 10.8958

PSA 129.17

MR 205.718

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -434.5318

PM7_Total_Energy_ev -8331.44687

PM7_Electronic_Energy_ev -106124.20704

PM7_Dipole_Debye 1.62429

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.412

PM7_LUMO_Energy_ev -0.42

PM7_COSMO_Area_square_ang 625.45

PM7_COSMO_Volue_cubic_ang 996.34

PM7_Electron_Affinity_ev 0.42

PM7_Ionization_Energy_ev 9.412

PM7_Energy_Gap_ev 8.992

PM7_Global_Hardness_ev 4.496

PM7_Global_Softness_ev 0.22241992882562278

PM7_Chemical_Potential_ev -4.916

PM7_Electronigativity_ev 4.916

PM7_Back_Donation_Energy_ev -1.124

PM7_Electrophilicity_ev 2.68761743772242

OPENEYE_Name [(1~{R})-1-[[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxymethyl]-2-phosphonooxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

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

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

InChI 1/C40H65O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21,23,27,29,38H,3-4,6,8-9,14-15,20,22,24-26,28,30-37H2,1-2H3,(H2,43,44,45)/f/h43-44H

InChI_3D 1S/C40H65O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21,23,27,29,38H,3-4,6,8-9,14-15,20,22,24-26,28,30-37H2,1-2H3,(H2,43,44,45)/b7-5-,12-10-,13-11-,18-16-,19-17-,23-21-,29-27-/t38-/m1/s1

AuxInfo 1/1/N:17,18,24,30,11,32,7,26,21,13,5,9,3,23,19,10,1,14,2,20,4,27,6,33,22,35,8,37,12,36,25,34,31,28,29,38,39,40,15,16,41,42,43,44,45,46,48,47,49/E:(43,44,45)/F:17,18,24,30,11,32,7,26,21,13,5,9,3,23,19,10,1,14,2,20,4,27,6,33,22,35,8,37,12,36,25,34,31,28,29,38,39,40,15,16,41,42,44,45,43,46,48,47,49/E:(43,44)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s17;s12;s13;s14;s15;s16;s18;s25s29;s26s30;s27;s28;s33;s34;s35s36;;;s38s39;d15;d16;;;;s15s38;s16s40;s39;d43s44s45s48;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;s44;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-11,-14.7321,0;-11,-12.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-10.134,-15.2321,0;-11.866,-12.2321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-10.134,-19.2321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-11,-13.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-10.134,-16.2321,0;-11.866,-11.2321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-10.134,-18.2321,0;-7.5,-2.5981,0;-10.134,-17.2321,0;-11.866,-10.2321,0;-11.866,-6.2321,0;-11.866,-9.2321,0;-11.866,-7.2321,0;-11.866,-8.2321,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-12.7321,-3.7321,0;-10,-3.4641,0;-11,2.2679,0;-12,1.2679,0;-10,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-11,.2679,0;-11,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-11.433,-14.9821,0;-10.567,-12.4821,0;-.5,5.1962,0;-5.25,-3.0311,0;-9.701,-14.9821,0;-12.299,-12.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.634,-19.2321,0;-9.634,-19.2321,0;-10.134,-19.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-10.5,-13.7321,0;-11.5,-13.7321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-10.634,-16.2321,0;-9.634,-16.2321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-9.634,-18.2321,0;-10.634,-18.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-10.634,-17.2321,0;-9.634,-17.2321,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-11.366,-9.2321,0;-12.366,-9.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11.5,-1.7321,0;-12.25,1.701,0;-9.75,.8349,0;

Duplicates ChEBI185601

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185601.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185601.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185601.sdf

Formula	C₄₀H₆₅O₈P
MW	704.92
InChIKey	HOLFBKHDOFJAJE-MYFIFYGHNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	113
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	9.72
logP	10.8958
PSA	129.17
MR	205.718
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-434.5318
PM7_Total_Energy_ev	-8331.44687
PM7_Electronic_Energy_ev	-106124.20704
PM7_Dipole_Debye	1.62429
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.412
PM7_LUMO_Energy_ev	-0.42
PM7_COSMO_Area_square_ang	625.45
PM7_COSMO_Volue_cubic_ang	996.34
PM7_Electron_Affinity_ev	0.42
PM7_Ionization_Energy_ev	9.412
PM7_Energy_Gap_ev	8.992
PM7_Global_Hardness_ev	4.496
PM7_Global_Softness_ev	0.22241992882562278
PM7_Chemical_Potential_ev	-4.916
PM7_Electronigativity_ev	4.916
PM7_Back_Donation_Energy_ev	-1.124
PM7_Electrophilicity_ev	2.68761743772242
OPENEYE_Name	[(1~{R})-1-[[(9~{Z},12~{Z})-heptadeca-9,12-dienoyl]oxymethyl]-2-phosphonooxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCC)COP(=O)(O)O)CC=CCC=CCC
Canonical_SMILES	CCCC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)COP(=O)(O)O
InChI	1/C40H65O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21,23,27,29,38H,3-4,6,8-9,14-15,20,22,24-26,28,30-37H2,1-2H3,(H2,43,44,45)/f/h43-44H
InChI_3D	1S/C40H65O8P/c1-3-5-7-9-11-13-15-17-19-20-21-23-25-27-29-31-33-35-40(42)48-38(37-47-49(43,44)45)36-46-39(41)34-32-30-28-26-24-22-18-16-14-12-10-8-6-4-2/h5,7,10-13,16-19,21,23,27,29,38H,3-4,6,8-9,14-15,20,22,24-26,28,30-37H2,1-2H3,(H2,43,44,45)/b7-5-,12-10-,13-11-,18-16-,19-17-,23-21-,29-27-/t38-/m1/s1
AuxInfo	1/1/N:17,18,24,30,11,32,7,26,21,13,5,9,3,23,19,10,1,14,2,20,4,27,6,33,22,35,8,37,12,36,25,34,31,28,29,38,39,40,15,16,41,42,43,44,45,46,48,47,49/E:(43,44,45)/F:17,18,24,30,11,32,7,26,21,13,5,9,3,23,19,10,1,14,2,20,4,27,6,33,22,35,8,37,12,36,25,34,31,28,29,38,39,40,15,16,41,42,44,45,43,46,48,47,49/E:(43,44)/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;w7;w8;w9;w10;;;;;s1s3;s2s4;s5s7;s6s8;s9s10;s11s17;s12;s13;s14;s15;s16;s18;s25s29;s26s30;s27;s28;s33;s34;s35s36;;;s38s39;d15;d16;;;;s15s38;s16s40;s39;d43s44s45s48;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;s44;s45;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-11,-14.7321,0;-11,-12.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-10.134,-15.2321,0;-11.866,-12.2321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-10.134,-19.2321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-11,-13.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-10.134,-16.2321,0;-11.866,-11.2321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-10.134,-18.2321,0;-7.5,-2.5981,0;-10.134,-17.2321,0;-11.866,-10.2321,0;-11.866,-6.2321,0;-11.866,-9.2321,0;-11.866,-7.2321,0;-11.866,-8.2321,0;-11,-2.7321,0;-11,-.7321,0;-11,-1.7321,0;-12.7321,-3.7321,0;-10,-3.4641,0;-11,2.2679,0;-12,1.2679,0;-10,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-11,.2679,0;-11,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-11.433,-14.9821,0;-10.567,-12.4821,0;-.5,5.1962,0;-5.25,-3.0311,0;-9.701,-14.9821,0;-12.299,-12.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-10.634,-19.2321,0;-9.634,-19.2321,0;-10.134,-19.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-10.5,-13.7321,0;-11.5,-13.7321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-10.634,-16.2321,0;-9.634,-16.2321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-9.634,-18.2321,0;-10.634,-18.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-10.634,-17.2321,0;-9.634,-17.2321,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-11.366,-9.2321,0;-12.366,-9.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-10.5,-.7321,0;-11.5,-.7321,0;-11.5,-1.7321,0;-12.25,1.701,0;-9.75,.8349,0;
Duplicates	ChEBI185601
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185601.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185601.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185500-0000185749/ChEBI185601.sdf