CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188330_p0 (102673)

Formula C₄₅H₆₇O₈P

MW 766.99

InChIKey QBIOFUQCWQRPBK-GMPCDCHFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 121

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 120

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 9.58

logP 11.9503

PSA 129.17

MR 227.857

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -361.89983

PM7_Total_Energy_ev -8970.13224

PM7_Electronic_Energy_ev -122476.13975

PM7_Dipole_Debye 2.22554

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.435

PM7_LUMO_Energy_ev -0.363

PM7_COSMO_Area_square_ang 650.79

PM7_COSMO_Volue_cubic_ang 1088.36

PM7_Electron_Affinity_ev 0.363

PM7_Ionization_Energy_ev 9.435

PM7_Energy_Gap_ev 9.072

PM7_Global_Hardness_ev 4.536

PM7_Global_Softness_ev 0.2204585537918871

PM7_Chemical_Potential_ev -4.899

PM7_Electronigativity_ev 4.899

PM7_Back_Donation_Energy_ev -1.134

PM7_Electrophilicity_ev 2.6455248015873014

OPENEYE_Name [(1~{R})-1-[[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxymethyl]-2-phosphonooxy-ethyl] (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)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)O

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

InChI 1/C45H67O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43H,3-4,9-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3,(H2,48,49,50)/f/h48-49H

InChI_3D 1S/C45H67O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43H,3-4,9-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3,(H2,48,49,50)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-/m1/s1

AuxInfo 1/1/N:25,26,36,37,19,20,15,16,32,33,11,12,7,8,28,29,3,5,1,6,27,2,31,4,10,30,14,9,35,13,18,34,22,17,39,21,42,38,40,41,43,44,45,23,24,46,47,48,49,50,51,53,52,54/E:(48,49,50)/F:25,26,36,37,19,20,15,16,32,33,11,12,7,8,28,29,3,5,1,6,27,2,31,4,10,30,14,9,35,13,18,34,22,17,39,21,42,38,40,41,43,44,45,23,24,46,47,49,50,48,51,53,52,54/E:(48,49)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;w15;w16;w17;w18;;;;;s1s2;s3s7;s5s8;s4s9;s6s10;s11s15;s12s16;s13s17;s14s18;s19s25;s20s26;s21;s22;s23;s24s38;s39s40;;;s43s44;d23;d24;;;;s23s43;s24s45;s44;d48s49s50s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;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;s41;s42;s42;s43;s43;s44;s44;s45;s49;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.268,15.4641,0;8.134,14.9641,0;-2.5,-.866,0;7.268,17.4641,0;1.5,2.5981,0;8.134,12.9641,0;-3,-1.7321,0;6.4019,17.9641,0;2,3.4641,0;9,12.4641,0;-5,-1.7321,0;6.4019,19.9641,0;4,3.4641,0;9,10.4641,0;-5.5,-2.5981,0;5.5359,20.4641,0;4.5,4.3301,0;9.866,9.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;5.5359,22.4641,0;-.5,.866,0;-1.5,-.866,0;7.268,16.4641,0;.5,2.5981,0;8.134,13.9641,0;-4,-1.7321,0;6.4019,18.9641,0;3,3.4641,0;9,11.4641,0;-5,-3.4641,0;5.5359,21.4641,0;5.5,4.3301,0;9.866,8.9641,0;9.866,6.9641,0;6.5,4.3301,0;9.866,7.9641,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;10.7321,5.4641,0;8,5.1962,0;9,-.5359,0;10,.4641,0;8,.4641,0;9,5.4641,0;8,3.4641,0;9,1.4641,0;9,.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;6.8349,15.2141,0;8.567,15.2141,0;-2.75,-.433,0;7.701,17.7141,0;1.75,2.1651,0;7.701,12.7141,0;-2.75,-2.1651,0;5.9689,17.7141,0;1.75,3.8971,0;9.433,12.7141,0;-5.25,-1.299,0;6.8349,20.2141,0;4.25,3.0311,0;8.567,10.2141,0;-6,-2.5981,0;5.1029,20.2141,0;4.25,4.7631,0;10.299,10.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.0359,22.4641,0;5.0359,22.4641,0;5.5359,22.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;7.768,16.4641,0;6.768,16.4641,0;.5,2.0981,0;.5,3.0981,0;7.634,13.9641,0;8.634,13.9641,0;-4,-1.2321,0;-4,-2.2321,0;6.9019,18.9641,0;5.9019,18.9641,0;3,2.9641,0;3,3.9641,0;8.5,11.4641,0;9.5,11.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;6.0359,21.4641,0;5.0359,21.4641,0;5.5,3.8301,0;5.5,4.8301,0;9.366,8.9641,0;10.366,8.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;9.366,7.9641,0;10.366,7.9641,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;9.5,3.4641,0;10.25,.0311,0;7.75,.8971,0;

Duplicates ChEBI188330_p0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188330_p0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188330_p0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188330_p0.sdf

Formula	C₄₅H₆₇O₈P
MW	766.99
InChIKey	QBIOFUQCWQRPBK-GMPCDCHFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	121
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	120
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	9.58
logP	11.9503
PSA	129.17
MR	227.857
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-361.89983
PM7_Total_Energy_ev	-8970.13224
PM7_Electronic_Energy_ev	-122476.13975
PM7_Dipole_Debye	2.22554
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.435
PM7_LUMO_Energy_ev	-0.363
PM7_COSMO_Area_square_ang	650.79
PM7_COSMO_Volue_cubic_ang	1088.36
PM7_Electron_Affinity_ev	0.363
PM7_Ionization_Energy_ev	9.435
PM7_Energy_Gap_ev	9.072
PM7_Global_Hardness_ev	4.536
PM7_Global_Softness_ev	0.2204585537918871
PM7_Chemical_Potential_ev	-4.899
PM7_Electronigativity_ev	4.899
PM7_Back_Donation_Energy_ev	-1.134
PM7_Electrophilicity_ev	2.6455248015873014
OPENEYE_Name	[(1~{R})-1-[[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxymethyl]-2-phosphonooxy-ethyl] (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)OC(COC(=O)CCCC=CCC=CCC=CCC=CCC=CCC)COP(=O)(O)O
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)COP(=O)(O)O
InChI	1/C45H67O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43H,3-4,9-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3,(H2,48,49,50)/f/h48-49H
InChI_3D	1S/C45H67O8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-45(47)53-43(42-52-54(48,49)50)41-51-44(46)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24-25,27-28,30-31,33-34,36,43H,3-4,9-10,15-16,21,23,26,29,32,35,37-42H2,1-2H3,(H2,48,49,50)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-/m1/s1
AuxInfo	1/1/N:25,26,36,37,19,20,15,16,32,33,11,12,7,8,28,29,3,5,1,6,27,2,31,4,10,30,14,9,35,13,18,34,22,17,39,21,42,38,40,41,43,44,45,23,24,46,47,48,49,50,51,53,52,54/E:(48,49,50)/F:25,26,36,37,19,20,15,16,32,33,11,12,7,8,28,29,3,5,1,6,27,2,31,4,10,30,14,9,35,13,18,34,22,17,39,21,42,38,40,41,43,44,45,23,24,46,47,49,50,48,51,53,52,54/E:(48,49)/rA:121cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;w7;w8;w9;w10;;;;;w15;w16;w17;w18;;;;;s1s2;s3s7;s5s8;s4s9;s6s10;s11s15;s12s16;s13s17;s14s18;s19s25;s20s26;s21;s22;s23;s24s38;s39s40;;;s43s44;d23;d24;;;;s23s43;s24s45;s44;d48s49s50s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s25;s25;s25;s26;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;s41;s42;s42;s43;s43;s44;s44;s45;s49;s50;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.268,15.4641,0;8.134,14.9641,0;-2.5,-.866,0;7.268,17.4641,0;1.5,2.5981,0;8.134,12.9641,0;-3,-1.7321,0;6.4019,17.9641,0;2,3.4641,0;9,12.4641,0;-5,-1.7321,0;6.4019,19.9641,0;4,3.4641,0;9,10.4641,0;-5.5,-2.5981,0;5.5359,20.4641,0;4.5,4.3301,0;9.866,9.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;5.5359,22.4641,0;-.5,.866,0;-1.5,-.866,0;7.268,16.4641,0;.5,2.5981,0;8.134,13.9641,0;-4,-1.7321,0;6.4019,18.9641,0;3,3.4641,0;9,11.4641,0;-5,-3.4641,0;5.5359,21.4641,0;5.5,4.3301,0;9.866,8.9641,0;9.866,6.9641,0;6.5,4.3301,0;9.866,7.9641,0;9,4.4641,0;9,2.4641,0;9,3.4641,0;10.7321,5.4641,0;8,5.1962,0;9,-.5359,0;10,.4641,0;8,.4641,0;9,5.4641,0;8,3.4641,0;9,1.4641,0;9,.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;6.8349,15.2141,0;8.567,15.2141,0;-2.75,-.433,0;7.701,17.7141,0;1.75,2.1651,0;7.701,12.7141,0;-2.75,-2.1651,0;5.9689,17.7141,0;1.75,3.8971,0;9.433,12.7141,0;-5.25,-1.299,0;6.8349,20.2141,0;4.25,3.0311,0;8.567,10.2141,0;-6,-2.5981,0;5.1029,20.2141,0;4.25,4.7631,0;10.299,10.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;6.0359,22.4641,0;5.0359,22.4641,0;5.5359,22.9641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;7.768,16.4641,0;6.768,16.4641,0;.5,2.0981,0;.5,3.0981,0;7.634,13.9641,0;8.634,13.9641,0;-4,-1.2321,0;-4,-2.2321,0;6.9019,18.9641,0;5.9019,18.9641,0;3,2.9641,0;3,3.9641,0;8.5,11.4641,0;9.5,11.4641,0;-4.567,-3.2141,0;-5.433,-3.7141,0;6.0359,21.4641,0;5.0359,21.4641,0;5.5,3.8301,0;5.5,4.8301,0;9.366,8.9641,0;10.366,8.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;9.366,7.9641,0;10.366,7.9641,0;9.5,4.4641,0;8.5,4.4641,0;8.5,2.4641,0;9.5,2.4641,0;9.5,3.4641,0;10.25,.0311,0;7.75,.8971,0;
Duplicates	ChEBI188330_p0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188330_p0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188330_p0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188250-0000188499/ChEBI188330_p0.sdf