CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187840 (102240)

Formula C₄₉H₈₅O₈P

MW 833.18

InChIKey YTVVWUAMKHBNOO-RMSXYIAVNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 143

Number_Heavy_Atoms 58

Number_Rings 0

Number_Bonds 142

Rotat_Bonds 46

Unbranched_Chain 23

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 14.82

logP 14.6307

PSA 129.17

MR 249.455

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -502.10906

PM7_Total_Energy_ev -9708.60034

PM7_Electronic_Energy_ev -136479.07748

PM7_Dipole_Debye 3.49603

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.524

PM7_LUMO_Energy_ev -0.417

PM7_COSMO_Area_square_ang 789.01

PM7_COSMO_Volue_cubic_ang 1203.53

PM7_Electron_Affinity_ev 0.417

PM7_Ionization_Energy_ev 9.524

PM7_Energy_Gap_ev 9.107

PM7_Global_Hardness_ev 4.5535

PM7_Global_Softness_ev 0.21961128802020424

PM7_Chemical_Potential_ev -4.9705

PM7_Electronigativity_ev 4.9705

PM7_Back_Donation_Energy_ev -1.138375

PM7_Electrophilicity_ev 2.7128439936312727

OPENEYE_Name [(1~{R})-1-[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxymethyl]-2-phosphonooxy-ethyl] (~{Z})-tetracos-15-enoate

SMILES C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC

InChI 1/C49H85O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(51)57-47(46-56-58(52,53)54)45-55-48(50)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,27,31,33,37,39,47H,3-11,13,15-16,21-24,26,28-30,32,34-36,38,40-46H2,1-2H3,(H2,52,53,54)/f/h52-53H

InChI_3D 1S/C49H85O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(51)57-47(46-56-58(52,53)54)45-55-48(50)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,27,31,33,37,39,47H,3-11,13,15-16,21-24,26,28-30,32,34-36,38,40-46H2,1-2H3,(H2,52,53,54)/b14-12-,19-17-,20-18-,27-25-,33-31-,39-37-/t47-/m1/s1

AuxInfo 1/1/N:16,15,28,27,34,33,38,29,39,22,35,10,30,8,23,20,11,6,12,4,24,18,31,36,2,40,1,42,17,44,3,46,5,45,19,43,7,41,9,37,21,32,25,26,47,48,49,13,14,50,51,52,53,54,55,57,56,58/E:(52,53,54)/F:16,15,28,27,34,33,38,29,39,22,35,10,30,8,23,20,11,6,12,4,24,18,31,36,2,40,1,42,17,44,3,46,5,45,19,43,7,41,9,37,21,32,25,26,47,48,49,13,14,50,51,53,54,52,55,57,56,58/E:(52,53)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13s21;s14;s15;s16;s22;s23;s24;s26;s27s29;s28;s30;s31;s32;s34;s35s38;s36;s37;s40;s41;s42;s43;s44s45;;;s47s48;d13;d14;;;;s13s47;s14s49;s48;d52s53s54s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;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;s47;s48;s48;s49;s53;s54;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,3.4641,0;1,-5.1962,0;-4,3.4641,0;2,-5.1962,0;-3,22.9282,0;-3.866,22.4282,0;-5.5,6.0622,0;-3.866,8.4282,0;4.5,-9.5263,0;-3,30.9282,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-4.5,4.3301,0;2.5,-6.0622,0;-3,23.9282,0;-3.866,21.4282,0;-5,5.1962,0;-3.866,9.4282,0;4,-8.6603,0;-3,29.9282,0;3,-6.9282,0;-3,24.9282,0;-3.866,20.4282,0;-3.866,10.4282,0;3.5,-7.7942,0;-3,28.9282,0;-3,25.9282,0;-3.866,19.4282,0;-3.866,11.4282,0;-3,27.9282,0;-3,26.9282,0;-3.866,18.4282,0;-3.866,12.4282,0;-3.866,17.4282,0;-3.866,13.4282,0;-3.866,16.4282,0;-3.866,14.4282,0;-3.866,15.4282,0;-4,6.9282,0;-2,6.9282,0;-3,6.9282,0;-6.5,6.0622,0;-4.7321,7.9282,0;1,6.9282,0;0,5.9282,0;0,7.9282,0;-5,6.9282,0;-3,7.9282,0;-1,6.9282,0;0,6.9282,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-2.75,3.8971,0;.75,-5.6292,0;-4.25,3.0311,0;2.25,-4.7631,0;-2.567,22.6782,0;-4.299,22.6782,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-3.5,30.9282,0;-2.5,30.9282,0;-3,31.4282,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;-4.067,4.5801,0;-4.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-3.5,23.9282,0;-2.5,23.9282,0;-3.366,21.4282,0;-4.366,21.4282,0;-5.433,4.9462,0;-4.567,5.4462,0;-4.366,9.4282,0;-3.366,9.4282,0;4.433,-8.4103,0;3.567,-8.9103,0;-2.5,29.9282,0;-3.5,29.9282,0;2.567,-7.1782,0;3.433,-6.6782,0;-3.5,24.9282,0;-2.5,24.9282,0;-3.366,20.4282,0;-4.366,20.4282,0;-4.366,10.4282,0;-3.366,10.4282,0;3.933,-7.5442,0;3.067,-8.0442,0;-2.5,28.9282,0;-3.5,28.9282,0;-3.5,25.9282,0;-2.5,25.9282,0;-3.366,19.4282,0;-4.366,19.4282,0;-4.366,11.4282,0;-3.366,11.4282,0;-2.5,27.9282,0;-3.5,27.9282,0;-3.5,26.9282,0;-2.5,26.9282,0;-3.366,18.4282,0;-4.366,18.4282,0;-4.366,12.4282,0;-3.366,12.4282,0;-3.366,17.4282,0;-4.366,17.4282,0;-4.366,13.4282,0;-3.366,13.4282,0;-3.366,16.4282,0;-4.366,16.4282,0;-4.366,14.4282,0;-3.366,14.4282,0;-3.366,15.4282,0;-4.366,15.4282,0;-4,6.4282,0;-4,7.4282,0;-2,7.4282,0;-2,6.4282,0;-3,6.4282,0;.433,5.6782,0;-.433,8.1782,0;

Duplicates ChEBI187840

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187840.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187840.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187840.sdf

Formula	C₄₉H₈₅O₈P
MW	833.18
InChIKey	YTVVWUAMKHBNOO-RMSXYIAVNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	143
Number_Heavy_Atoms	58
Number_Rings	0
Number_Bonds	142
Rotat_Bonds	46
Unbranched_Chain	23
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	14.82
logP	14.6307
PSA	129.17
MR	249.455
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-502.10906
PM7_Total_Energy_ev	-9708.60034
PM7_Electronic_Energy_ev	-136479.07748
PM7_Dipole_Debye	3.49603
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.524
PM7_LUMO_Energy_ev	-0.417
PM7_COSMO_Area_square_ang	789.01
PM7_COSMO_Volue_cubic_ang	1203.53
PM7_Electron_Affinity_ev	0.417
PM7_Ionization_Energy_ev	9.524
PM7_Energy_Gap_ev	9.107
PM7_Global_Hardness_ev	4.5535
PM7_Global_Softness_ev	0.21961128802020424
PM7_Chemical_Potential_ev	-4.9705
PM7_Electronigativity_ev	4.9705
PM7_Back_Donation_Energy_ev	-1.138375
PM7_Electrophilicity_ev	2.7128439936312727
OPENEYE_Name	[(1~{R})-1-[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxymethyl]-2-phosphonooxy-ethyl] (~{Z})-tetracos-15-enoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C49H85O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(51)57-47(46-56-58(52,53)54)45-55-48(50)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,27,31,33,37,39,47H,3-11,13,15-16,21-24,26,28-30,32,34-36,38,40-46H2,1-2H3,(H2,52,53,54)/f/h52-53H
InChI_3D	1S/C49H85O8P/c1-3-5-7-9-11-13-15-17-19-21-23-24-26-28-30-32-34-36-38-40-42-44-49(51)57-47(46-56-58(52,53)54)45-55-48(50)43-41-39-37-35-33-31-29-27-25-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,25,27,31,33,37,39,47H,3-11,13,15-16,21-24,26,28-30,32,34-36,38,40-46H2,1-2H3,(H2,52,53,54)/b14-12-,19-17-,20-18-,27-25-,33-31-,39-37-/t47-/m1/s1
AuxInfo	1/1/N:16,15,28,27,34,33,38,29,39,22,35,10,30,8,23,20,11,6,12,4,24,18,31,36,2,40,1,42,17,44,3,46,5,45,19,43,7,41,9,37,21,32,25,26,47,48,49,13,14,50,51,52,53,54,55,57,56,58/E:(52,53,54)/F:16,15,28,27,34,33,38,29,39,22,35,10,30,8,23,20,11,6,12,4,24,18,31,36,2,40,1,42,17,44,3,46,5,45,19,43,7,41,9,37,21,32,25,26,47,48,49,13,14,50,51,53,54,52,55,57,56,58/E:(52,53)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11;s12;s13s21;s14;s15;s16;s22;s23;s24;s26;s27s29;s28;s30;s31;s32;s34;s35s38;s36;s37;s40;s41;s42;s43;s44s45;;;s47s48;d13;d14;;;;s13s47;s14s49;s48;d52s53s54s57;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;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;s47;s48;s48;s49;s53;s54;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-3,3.4641,0;1,-5.1962,0;-4,3.4641,0;2,-5.1962,0;-3,22.9282,0;-3.866,22.4282,0;-5.5,6.0622,0;-3.866,8.4282,0;4.5,-9.5263,0;-3,30.9282,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-4.5,4.3301,0;2.5,-6.0622,0;-3,23.9282,0;-3.866,21.4282,0;-5,5.1962,0;-3.866,9.4282,0;4,-8.6603,0;-3,29.9282,0;3,-6.9282,0;-3,24.9282,0;-3.866,20.4282,0;-3.866,10.4282,0;3.5,-7.7942,0;-3,28.9282,0;-3,25.9282,0;-3.866,19.4282,0;-3.866,11.4282,0;-3,27.9282,0;-3,26.9282,0;-3.866,18.4282,0;-3.866,12.4282,0;-3.866,17.4282,0;-3.866,13.4282,0;-3.866,16.4282,0;-3.866,14.4282,0;-3.866,15.4282,0;-4,6.9282,0;-2,6.9282,0;-3,6.9282,0;-6.5,6.0622,0;-4.7321,7.9282,0;1,6.9282,0;0,5.9282,0;0,7.9282,0;-5,6.9282,0;-3,7.9282,0;-1,6.9282,0;0,6.9282,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-2.75,3.8971,0;.75,-5.6292,0;-4.25,3.0311,0;2.25,-4.7631,0;-2.567,22.6782,0;-4.299,22.6782,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;-3.5,30.9282,0;-2.5,30.9282,0;-3,31.4282,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;-4.067,4.5801,0;-4.933,4.0801,0;2.067,-6.3122,0;2.933,-5.8122,0;-3.5,23.9282,0;-2.5,23.9282,0;-3.366,21.4282,0;-4.366,21.4282,0;-5.433,4.9462,0;-4.567,5.4462,0;-4.366,9.4282,0;-3.366,9.4282,0;4.433,-8.4103,0;3.567,-8.9103,0;-2.5,29.9282,0;-3.5,29.9282,0;2.567,-7.1782,0;3.433,-6.6782,0;-3.5,24.9282,0;-2.5,24.9282,0;-3.366,20.4282,0;-4.366,20.4282,0;-4.366,10.4282,0;-3.366,10.4282,0;3.933,-7.5442,0;3.067,-8.0442,0;-2.5,28.9282,0;-3.5,28.9282,0;-3.5,25.9282,0;-2.5,25.9282,0;-3.366,19.4282,0;-4.366,19.4282,0;-4.366,11.4282,0;-3.366,11.4282,0;-2.5,27.9282,0;-3.5,27.9282,0;-3.5,26.9282,0;-2.5,26.9282,0;-3.366,18.4282,0;-4.366,18.4282,0;-4.366,12.4282,0;-3.366,12.4282,0;-3.366,17.4282,0;-4.366,17.4282,0;-4.366,13.4282,0;-3.366,13.4282,0;-3.366,16.4282,0;-4.366,16.4282,0;-4.366,14.4282,0;-3.366,14.4282,0;-3.366,15.4282,0;-4.366,15.4282,0;-4,6.4282,0;-4,7.4282,0;-2,7.4282,0;-2,6.4282,0;-3,6.4282,0;.433,5.6782,0;-.433,8.1782,0;
Duplicates	ChEBI187840
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187840.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187840.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187840.sdf