CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185234_s0 (99887)

Formula C₄₈H₈₁O₁₀P

MW 849.14

InChIKey UTXXKYMLBDGHPQ-ALWMSJCMNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 140

Number_Heavy_Atoms 59

Number_Rings 0

Number_Bonds 139

Rotat_Bonds 46

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 11.4

logP 12.2238

PSA 158.63

MR 246.421

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -539.04699

PM7_Total_Energy_ev -10120.89048

PM7_Electronic_Energy_ev -137688.6759

PM7_Dipole_Debye 5.78126

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.576

PM7_LUMO_Energy_ev -0.353

PM7_COSMO_Area_square_ang 831.25

PM7_COSMO_Volue_cubic_ang 1094.17

PM7_Electron_Affinity_ev 0.353

PM7_Ionization_Energy_ev 9.576

PM7_Energy_Gap_ev 9.223

PM7_Global_Hardness_ev 4.6115

PM7_Global_Softness_ev 0.21684918139434023

PM7_Chemical_Potential_ev -4.9645

PM7_Electronigativity_ev 4.9645

PM7_Back_Donation_Energy_ev -1.152875

PM7_Electrophilicity_ev 2.6722606798221835

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-icos-11-enoyl]oxy-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)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(CO)O

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

InChI 1/C48H81O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,34,36,45-46,49-50H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-44H2,1-2H3,(H,53,54)/f/h53H

InChI_3D 1S/C48H81O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,34,36,45-46,49-50H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-,36-34-/t45-,46+/m0/s1

AuxInfo 1/1/N:17,18,24,30,11,34,9,38,22,39,7,35,5,31,20,26,3,13,1,14,19,2,27,4,32,21,36,6,40,8,42,23,41,10,37,12,33,25,28,29,43,45,44,46,47,48,15,16,52,53,49,50,51,54,55,57,58,56,59/E:(53,54)/F:17,18,24,30,11,34,9,38,22,39,7,35,5,31,20,26,3,13,1,14,19,2,27,4,32,21,36,6,40,8,42,23,41,10,37,12,33,25,28,29,43,45,44,46,47,48,15,16,52,53,49,50,54,51,55,57,58,56,59/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s25;s18;s26;s27;s28;s30;s31;s32;s33;s34;s35s38;s36;s37;s40s41;;;;;s43s45;s44s46;d15;d16;;s43;s47;;s15s44;s16s48;s45;s46;d51s54s57s58;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;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;-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;9,16.4641,0;9.866,15.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;9,24.4641,0;-.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;9,17.4641,0;9.866,14.9641,0;9.866,6.9641,0;6.5,4.3301,0;9,23.4641,0;9,18.4641,0;9.866,13.9641,0;9.866,7.9641,0;9,22.4641,0;9,19.4641,0;9.866,12.9641,0;9.866,8.9641,0;9,21.4641,0;9,20.4641,0;9.866,11.9641,0;9.866,9.9641,0;9.866,10.9641,0;5,.4641,0;9,4.4641,0;7,.4641,0;9,2.4641,0;6,.4641,0;9,3.4641,0;10.7321,5.4641,0;8,5.1962,0;9,-.5359,0;4,.4641,0;6,-.5359,0;10,.4641,0;9,5.4641,0;8,3.4641,0;8,.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;-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;8.567,16.2141,0;10.299,16.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,24.4641,0;8.5,24.4641,0;9,24.9641,0;-.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;9.5,17.4641,0;8.5,17.4641,0;9.366,14.9641,0;10.366,14.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;8.5,23.4641,0;9.5,23.4641,0;9.5,18.4641,0;8.5,18.4641,0;9.366,13.9641,0;10.366,13.9641,0;10.366,7.9641,0;9.366,7.9641,0;8.5,22.4641,0;9.5,22.4641,0;9.5,19.4641,0;8.5,19.4641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,8.9641,0;9.366,8.9641,0;8.5,21.4641,0;9.5,21.4641,0;9.5,20.4641,0;8.5,20.4641,0;9.366,11.9641,0;10.366,11.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,10.9641,0;10.366,10.9641,0;5,.9641,0;5,-.0359,0;9.5,4.4641,0;8.5,4.4641,0;7,-.0359,0;7,.9641,0;8.5,2.4641,0;9.5,2.4641,0;6,.9641,0;9.5,3.4641,0;3.75,.8971,0;5.567,-.7859,0;10.25,.0311,0;

Duplicates ChEBI185234_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185234_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185234_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185234_s0.sdf

Formula	C₄₈H₈₁O₁₀P
MW	849.14
InChIKey	UTXXKYMLBDGHPQ-ALWMSJCMNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	140
Number_Heavy_Atoms	59
Number_Rings	0
Number_Bonds	139
Rotat_Bonds	46
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	11.4
logP	12.2238
PSA	158.63
MR	246.421
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-539.04699
PM7_Total_Energy_ev	-10120.89048
PM7_Electronic_Energy_ev	-137688.6759
PM7_Dipole_Debye	5.78126
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.576
PM7_LUMO_Energy_ev	-0.353
PM7_COSMO_Area_square_ang	831.25
PM7_COSMO_Volue_cubic_ang	1094.17
PM7_Electron_Affinity_ev	0.353
PM7_Ionization_Energy_ev	9.576
PM7_Energy_Gap_ev	9.223
PM7_Global_Hardness_ev	4.6115
PM7_Global_Softness_ev	0.21684918139434023
PM7_Chemical_Potential_ev	-4.9645
PM7_Electronigativity_ev	4.9645
PM7_Back_Donation_Energy_ev	-1.152875
PM7_Electrophilicity_ev	2.6722606798221835
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-[(~{Z})-icos-11-enoyl]oxy-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)CCCCCCCCCC=CCCCCCCCC)COP(=O)(O)OCC(CO)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C48H81O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,34,36,45-46,49-50H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-44H2,1-2H3,(H,53,54)/f/h53H
InChI_3D	1S/C48H81O10P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-34-36-38-40-48(52)58-46(44-57-59(53,54)56-42-45(50)41-49)43-55-47(51)39-37-35-33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17-20,22,24,28,30,34,36,45-46,49-50H,3-4,6,8-10,12,14-16,21,23,25-27,29,31-33,35,37-44H2,1-2H3,(H,53,54)/b7-5-,13-11-,19-17-,20-18-,24-22-,30-28-,36-34-/t45-,46+/m0/s1
AuxInfo	1/1/N:17,18,24,30,11,34,9,38,22,39,7,35,5,31,20,26,3,13,1,14,19,2,27,4,32,21,36,6,40,8,42,23,41,10,37,12,33,25,28,29,43,45,44,46,47,48,15,16,52,53,49,50,51,54,55,57,58,56,59/E:(53,54)/F:17,18,24,30,11,34,9,38,22,39,7,35,5,31,20,26,3,13,1,14,19,2,27,4,32,21,36,6,40,8,42,23,41,10,37,12,33,25,28,29,43,45,44,46,47,48,15,16,52,53,49,50,54,51,55,57,58,56,59/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;;w9;w10;;w13;;;;;s1s2;s3s5;s4s6;s7s9;s8s10;s11s17;s12;s13;s14;s15;s16s25;s18;s26;s27;s28;s30;s31;s32;s33;s34;s35s38;s36;s37;s40s41;;;;;s43s45;s44s46;d15;d16;;s43;s47;;s15s44;s16s48;s45;s46;d51s54s57s58;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;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;-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;9,16.4641,0;9.866,15.9641,0;9.866,5.9641,0;7.5,4.3301,0;-4.5,-4.3301,0;9,24.4641,0;-.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;9,17.4641,0;9.866,14.9641,0;9.866,6.9641,0;6.5,4.3301,0;9,23.4641,0;9,18.4641,0;9.866,13.9641,0;9.866,7.9641,0;9,22.4641,0;9,19.4641,0;9.866,12.9641,0;9.866,8.9641,0;9,21.4641,0;9,20.4641,0;9.866,11.9641,0;9.866,9.9641,0;9.866,10.9641,0;5,.4641,0;9,4.4641,0;7,.4641,0;9,2.4641,0;6,.4641,0;9,3.4641,0;10.7321,5.4641,0;8,5.1962,0;9,-.5359,0;4,.4641,0;6,-.5359,0;10,.4641,0;9,5.4641,0;8,3.4641,0;8,.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;-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;8.567,16.2141,0;10.299,16.2141,0;-4.067,-4.0801,0;-4.933,-4.5801,0;-4.25,-4.7631,0;9.5,24.4641,0;8.5,24.4641,0;9,24.9641,0;-.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;9.5,17.4641,0;8.5,17.4641,0;9.366,14.9641,0;10.366,14.9641,0;10.366,6.9641,0;9.366,6.9641,0;6.5,4.8301,0;6.5,3.8301,0;8.5,23.4641,0;9.5,23.4641,0;9.5,18.4641,0;8.5,18.4641,0;9.366,13.9641,0;10.366,13.9641,0;10.366,7.9641,0;9.366,7.9641,0;8.5,22.4641,0;9.5,22.4641,0;9.5,19.4641,0;8.5,19.4641,0;9.366,12.9641,0;10.366,12.9641,0;10.366,8.9641,0;9.366,8.9641,0;8.5,21.4641,0;9.5,21.4641,0;9.5,20.4641,0;8.5,20.4641,0;9.366,11.9641,0;10.366,11.9641,0;10.366,9.9641,0;9.366,9.9641,0;9.366,10.9641,0;10.366,10.9641,0;5,.9641,0;5,-.0359,0;9.5,4.4641,0;8.5,4.4641,0;7,-.0359,0;7,.9641,0;8.5,2.4641,0;9.5,2.4641,0;6,.9641,0;9.5,3.4641,0;3.75,.8971,0;5.567,-.7859,0;10.25,.0311,0;
Duplicates	ChEBI185234_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185234_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185234_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185000-0000185249/ChEBI185234_s0.sdf