CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187842_s0 (102242)

Formula C₄₈H₇₃O₁₀P

MW 841.07

InChIKey XQXWFFYAPKKNAR-ALWMSJCMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 59

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 42

Unbranched_Chain 21

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 3

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 3

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 8.78

logP 11.3278

PSA 158.63

MR 244.525

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -442.41676

PM7_Total_Energy_ev -10009.7154

PM7_Electronic_Energy_ev -140133.88561

PM7_Dipole_Debye 7.27847

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.592

PM7_LUMO_Energy_ev -0.321

PM7_COSMO_Area_square_ang 724.16

PM7_COSMO_Volue_cubic_ang 1181.09

PM7_Electron_Affinity_ev 0.321

PM7_Ionization_Energy_ev 9.592

PM7_Energy_Gap_ev 9.271

PM7_Global_Hardness_ev 4.6355

PM7_Global_Softness_ev 0.21572645885017797

PM7_Chemical_Potential_ev -4.9565

PM7_Electronigativity_ev 4.9565

PM7_Back_Donation_Energy_ev -1.158875

PM7_Electrophilicity_ev 2.6498643350231905

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-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)OCC(CO)O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C48H73O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,32-35,45-46,49-50H,3-4,9-10,15-16,21,23,25,30-31,36-44H2,1-2H3,(H,53,54)/f/h53H

InChI_3D 1S/C48H73O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,32-35,45-46,49-50H,3-4,9-10,15-16,21,23,25,30-31,36-44H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t45-,46+/m0/s1

AuxInfo 1/1/N:25,26,36,37,19,20,15,16,32,33,11,12,7,8,28,29,3,5,1,6,27,2,31,4,30,10,9,14,13,35,34,18,17,22,21,39,38,42,40,41,43,45,44,46,47,48,23,24,52,53,49,50,51,54,55,57,58,56,59/E:(53,54)/F:25,26,36,37,19,20,15,16,32,33,11,12,7,8,28,29,3,5,1,6,27,2,31,4,30,10,9,14,13,35,34,18,17,22,21,39,38,42,40,41,43,45,44,46,47,48,23,24,52,53,49,50,54,51,55,57,58,56,59/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23s38;s24;s39s41;;;;;s43s45;s44s46;d23;d24;;s43;s47;;s23s44;s24s48;s45;s46;d51s54s57s58;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;s45;s46;s46;s47;s48;s52;s53;s54;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.7321,-7.5359,0;10.866,-7.0359,0;-2.5,-.866,0;11.7321,-9.5359,0;1.5,2.5981,0;10.866,-5.0359,0;-3,-1.7321,0;12.5981,-10.0359,0;2,3.4641,0;10,-4.5359,0;-5,-1.7321,0;12.5981,-12.0359,0;4,3.4641,0;10,-2.5359,0;-5.5,-2.5981,0;13.4641,-12.5359,0;4.5,4.3301,0;9.134,-2.0359,0;7.5,4.3301,0;9.134,1.9641,0;-4.5,-4.3301,0;13.4641,-14.5359,0;-.5,.866,0;-1.5,-.866,0;11.7321,-8.5359,0;.5,2.5981,0;10.866,-6.0359,0;-4,-1.7321,0;12.5981,-11.0359,0;3,3.4641,0;10,-3.5359,0;-5,-3.4641,0;13.4641,-13.5359,0;5.5,4.3301,0;9.134,-1.0359,0;6.5,4.3301,0;9.134,.9641,0;9.134,-.0359,0;13,-.5359,0;9,3.4641,0;13,1.4641,0;11,3.4641,0;13,.4641,0;10,3.4641,0;8,5.1962,0;8.268,2.4641,0;14,3.4641,0;13,-1.5359,0;14,.4641,0;13,4.4641,0;8,3.4641,0;10,2.4641,0;13,2.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;12.1651,-7.2859,0;10.433,-7.2859,0;-2.75,-.433,0;11.299,-9.7859,0;1.75,2.1651,0;11.299,-4.7859,0;-2.75,-2.1651,0;13.0311,-9.7859,0;1.75,3.8971,0;9.567,-4.7859,0;-5.25,-1.299,0;12.1651,-12.2859,0;4.25,3.0311,0;10.433,-2.2859,0;-6,-2.5981,0;13.8971,-12.2859,0;4.25,4.7631,0;8.701,-2.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.9641,-14.5359,0;13.9641,-14.5359,0;13.4641,-15.0359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;11.2321,-8.5359,0;12.2321,-8.5359,0;.5,2.0981,0;.5,3.0981,0;11.366,-6.0359,0;10.366,-6.0359,0;-4,-1.2321,0;-4,-2.2321,0;12.0981,-11.0359,0;13.0981,-11.0359,0;3,2.9641,0;3,3.9641,0;10.5,-3.5359,0;9.5,-3.5359,0;-4.567,-3.2141,0;-5.433,-3.7141,0;12.9641,-13.5359,0;13.9641,-13.5359,0;5.5,3.8301,0;5.5,4.8301,0;9.634,-1.0359,0;8.634,-1.0359,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;9.634,-.0359,0;8.634,-.0359,0;12.5,-.5359,0;13.5,-.5359,0;9,3.9641,0;9,2.9641,0;13.5,1.4641,0;12.5,1.4641,0;11,2.9641,0;11,3.9641,0;12.5,.4641,0;10,3.9641,0;12.567,-1.7859,0;14.25,.0311,0;13.433,4.7141,0;

Duplicates ChEBI187842_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187842_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187842_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187842_s0.sdf

Formula	C₄₈H₇₃O₁₀P
MW	841.07
InChIKey	XQXWFFYAPKKNAR-ALWMSJCMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	59
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	42
Unbranched_Chain	21
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	3
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	3
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	8.78
logP	11.3278
PSA	158.63
MR	244.525
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-442.41676
PM7_Total_Energy_ev	-10009.7154
PM7_Electronic_Energy_ev	-140133.88561
PM7_Dipole_Debye	7.27847
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.592
PM7_LUMO_Energy_ev	-0.321
PM7_COSMO_Area_square_ang	724.16
PM7_COSMO_Volue_cubic_ang	1181.09
PM7_Electron_Affinity_ev	0.321
PM7_Ionization_Energy_ev	9.592
PM7_Energy_Gap_ev	9.271
PM7_Global_Hardness_ev	4.6355
PM7_Global_Softness_ev	0.21572645885017797
PM7_Chemical_Potential_ev	-4.9565
PM7_Electronigativity_ev	4.9565
PM7_Back_Donation_Energy_ev	-1.158875
PM7_Electrophilicity_ev	2.6498643350231905
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-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)OCC(CO)O)OC(=O)CCCC=CCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CC/C=CCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C48H73O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,32-35,45-46,49-50H,3-4,9-10,15-16,21,23,25,30-31,36-44H2,1-2H3,(H,53,54)/f/h53H
InChI_3D	1S/C48H73O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-25-27-29-31-33-35-37-39-47(51)55-43-46(44-57-59(53,54)56-42-45(50)41-49)58-48(52)40-38-36-34-32-30-28-26-23-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,22,24,26-29,32-35,45-46,49-50H,3-4,9-10,15-16,21,23,25,30-31,36-44H2,1-2H3,(H,53,54)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,24-22-,28-26-,29-27-,34-32-,35-33-/t45-,46+/m0/s1
AuxInfo	1/1/N:25,26,36,37,19,20,15,16,32,33,11,12,7,8,28,29,3,5,1,6,27,2,31,4,30,10,9,14,13,35,34,18,17,22,21,39,38,42,40,41,43,45,44,46,47,48,23,24,52,53,49,50,51,54,55,57,58,56,59/E:(53,54)/F:25,26,36,37,19,20,15,16,32,33,11,12,7,8,28,29,3,5,1,6,27,2,31,4,30,10,9,14,13,35,34,18,17,22,21,39,38,42,40,41,43,45,44,46,47,48,23,24,52,53,49,50,54,51,55,57,58,56,59/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s23s38;s24;s39s41;;;;;s43s45;s44s46;d23;d24;;s43;s47;;s23s44;s24s48;s45;s46;d51s54s57s58;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;s45;s46;s46;s47;s48;s52;s53;s54;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;11.7321,-7.5359,0;10.866,-7.0359,0;-2.5,-.866,0;11.7321,-9.5359,0;1.5,2.5981,0;10.866,-5.0359,0;-3,-1.7321,0;12.5981,-10.0359,0;2,3.4641,0;10,-4.5359,0;-5,-1.7321,0;12.5981,-12.0359,0;4,3.4641,0;10,-2.5359,0;-5.5,-2.5981,0;13.4641,-12.5359,0;4.5,4.3301,0;9.134,-2.0359,0;7.5,4.3301,0;9.134,1.9641,0;-4.5,-4.3301,0;13.4641,-14.5359,0;-.5,.866,0;-1.5,-.866,0;11.7321,-8.5359,0;.5,2.5981,0;10.866,-6.0359,0;-4,-1.7321,0;12.5981,-11.0359,0;3,3.4641,0;10,-3.5359,0;-5,-3.4641,0;13.4641,-13.5359,0;5.5,4.3301,0;9.134,-1.0359,0;6.5,4.3301,0;9.134,.9641,0;9.134,-.0359,0;13,-.5359,0;9,3.4641,0;13,1.4641,0;11,3.4641,0;13,.4641,0;10,3.4641,0;8,5.1962,0;8.268,2.4641,0;14,3.4641,0;13,-1.5359,0;14,.4641,0;13,4.4641,0;8,3.4641,0;10,2.4641,0;13,2.4641,0;12,3.4641,0;13,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;12.1651,-7.2859,0;10.433,-7.2859,0;-2.75,-.433,0;11.299,-9.7859,0;1.75,2.1651,0;11.299,-4.7859,0;-2.75,-2.1651,0;13.0311,-9.7859,0;1.75,3.8971,0;9.567,-4.7859,0;-5.25,-1.299,0;12.1651,-12.2859,0;4.25,3.0311,0;10.433,-2.2859,0;-6,-2.5981,0;13.8971,-12.2859,0;4.25,4.7631,0;8.701,-2.2859,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;12.9641,-14.5359,0;13.9641,-14.5359,0;13.4641,-15.0359,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;11.2321,-8.5359,0;12.2321,-8.5359,0;.5,2.0981,0;.5,3.0981,0;11.366,-6.0359,0;10.366,-6.0359,0;-4,-1.2321,0;-4,-2.2321,0;12.0981,-11.0359,0;13.0981,-11.0359,0;3,2.9641,0;3,3.9641,0;10.5,-3.5359,0;9.5,-3.5359,0;-4.567,-3.2141,0;-5.433,-3.7141,0;12.9641,-13.5359,0;13.9641,-13.5359,0;5.5,3.8301,0;5.5,4.8301,0;9.634,-1.0359,0;8.634,-1.0359,0;6.5,4.8301,0;6.5,3.8301,0;8.634,.9641,0;9.634,.9641,0;9.634,-.0359,0;8.634,-.0359,0;12.5,-.5359,0;13.5,-.5359,0;9,3.9641,0;9,2.9641,0;13.5,1.4641,0;12.5,1.4641,0;11,2.9641,0;11,3.9641,0;12.5,.4641,0;10,3.9641,0;12.567,-1.7859,0;14.25,.0311,0;13.433,4.7141,0;
Duplicates	ChEBI187842_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187842_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187842_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187842_s0.sdf