CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189953 (104061)

Formula C₄₅H₇₃O₈P

MW 773.04

InChIKey VYWOATBGDDWZRN-GMPCDCHFNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 40

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 11.54

logP 12.6223

PSA 129.17

MR 229.279

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -427.4014

PM7_Total_Energy_ev -9053.19024

PM7_Electronic_Energy_ev -121773.37306

PM7_Dipole_Debye 2.03715

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.309

PM7_LUMO_Energy_ev -0.337

PM7_COSMO_Area_square_ang 725.47

PM7_COSMO_Volue_cubic_ang 1111.06

PM7_Electron_Affinity_ev 0.337

PM7_Ionization_Energy_ev 9.309

PM7_Energy_Gap_ev 8.972

PM7_Global_Hardness_ev 4.486

PM7_Global_Softness_ev 0.22291573785109228

PM7_Chemical_Potential_ev -4.823

PM7_Electronigativity_ev 4.823

PM7_Back_Donation_Energy_ev -1.1215

PM7_Electrophilicity_ev 2.5926581587160054

OPENEYE_Name [(1~{R})-1-[[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxymethyl]-2-phosphonooxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate

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

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

InChI 1/C45H73O8P/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/h11,13,17-20,22,24-25,27-28,30-31,33-34,36,43H,3-10,12,14-16,21,23,26,29,32,35,37-42H2,1-2H3,(H2,48,49,50)/f/h48-49H

InChI_3D 1S/C45H73O8P/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/h11,13,17-20,22,24-25,27-28,30-31,33-34,36,43H,3-10,12,14-16,21,23,26,29,32,35,37-42H2,1-2H3,(H2,48,49,50)/b13-11-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-/m1/s1

AuxInfo 1/1/N:19,20,33,34,38,39,36,41,29,42,15,40,11,37,24,30,6,16,4,12,22,2,26,1,8,21,7,3,25,5,10,23,14,9,28,13,35,27,31,32,43,44,45,17,18,46,47,48,49,50,51,53,52,54/E:(48,49,50)/F:19,20,33,34,38,39,36,41,29,42,15,40,11,37,24,30,6,16,4,12,22,2,26,1,8,21,7,3,25,5,10,23,14,9,28,13,35,27,31,32,43,44,45,17,18,46,47,49,50,48,51,53,52,54/E:(48,49)/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;;;;s1s3;s2s4;s5s9;s6s11;s7s10;s8s12;s13;s14;s15;s16;s17;s18s27;s19;s20;s28s31;s29;s30;s33s36;s34;s37;s39;s40s41;;;s43s44;d17;d18;;;;s17s43;s18s45;s44;d48s49s50s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;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;s49;s50;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;6.5,11.5981,0;5.634,12.0981,0;1.5,2.5981,0;6.5,9.5981,0;1,-5.1962,0;5.634,14.0981,0;2,3.4641,0;7.366,9.0981,0;2,-5.1962,0;4.7679,14.5981,0;7.366,5.0981,0;5,3.4641,0;4.5,-9.5263,0;4.7679,22.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;6.5,10.5981,0;5.634,13.0981,0;3,3.4641,0;7.366,8.0981,0;2.5,-6.0622,0;4.7679,15.5981,0;7.366,6.0981,0;4,3.4641,0;4,-8.6603,0;4.7679,21.5981,0;7.366,7.0981,0;3,-6.9282,0;4.7679,16.5981,0;3.5,-7.7942,0;4.7679,20.5981,0;4.7679,17.5981,0;4.7679,19.5981,0;4.7679,18.5981,0;6.5,3.5981,0;6.5,1.5981,0;6.5,2.5981,0;8.2321,4.5981,0;5.5,4.3301,0;6.5,-1.4019,0;7.5,-.4019,0;5.5,-.4019,0;6.5,4.5981,0;5.5,2.5981,0;6.5,.5981,0;6.5,-.4019,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;6.933,11.8481,0;5.201,11.8481,0;1.75,2.1651,0;6.067,9.3481,0;.75,-5.6292,0;6.067,14.3481,0;1.75,3.8971,0;7.799,9.3481,0;2.25,-4.7631,0;4.3349,14.3481,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;5.2679,22.5981,0;4.2679,22.5981,0;4.7679,23.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;6,10.5981,0;7,10.5981,0;6.134,13.0981,0;5.134,13.0981,0;3,2.9641,0;3,3.9641,0;6.866,8.0981,0;7.866,8.0981,0;2.067,-6.3122,0;2.933,-5.8122,0;5.2679,15.5981,0;4.2679,15.5981,0;7.866,6.0981,0;6.866,6.0981,0;4,3.9641,0;4,2.9641,0;4.433,-8.4103,0;3.567,-8.9103,0;4.2679,21.5981,0;5.2679,21.5981,0;6.866,7.0981,0;7.866,7.0981,0;2.567,-7.1782,0;3.433,-6.6782,0;5.2679,16.5981,0;4.2679,16.5981,0;3.933,-7.5442,0;3.067,-8.0442,0;4.2679,20.5981,0;5.2679,20.5981,0;5.2679,17.5981,0;4.2679,17.5981,0;4.2679,19.5981,0;5.2679,19.5981,0;5.2679,18.5981,0;4.2679,18.5981,0;7,3.5981,0;6,3.5981,0;6,1.5981,0;7,1.5981,0;7,2.5981,0;7.75,-.8349,0;5.25,.0311,0;

Duplicates ChEBI189953

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189953.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189953.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189953.sdf

Formula	C₄₅H₇₃O₈P
MW	773.04
InChIKey	VYWOATBGDDWZRN-GMPCDCHFNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	40
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	11.54
logP	12.6223
PSA	129.17
MR	229.279
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-427.4014
PM7_Total_Energy_ev	-9053.19024
PM7_Electronic_Energy_ev	-121773.37306
PM7_Dipole_Debye	2.03715
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.309
PM7_LUMO_Energy_ev	-0.337
PM7_COSMO_Area_square_ang	725.47
PM7_COSMO_Volue_cubic_ang	1111.06
PM7_Electron_Affinity_ev	0.337
PM7_Ionization_Energy_ev	9.309
PM7_Energy_Gap_ev	8.972
PM7_Global_Hardness_ev	4.486
PM7_Global_Softness_ev	0.22291573785109228
PM7_Chemical_Potential_ev	-4.823
PM7_Electronigativity_ev	4.823
PM7_Back_Donation_Energy_ev	-1.1215
PM7_Electrophilicity_ev	2.5926581587160054
OPENEYE_Name	[(1~{R})-1-[[(5~{Z},8~{Z},11~{Z})-icosa-5,8,11-trienoyl]oxymethyl]-2-phosphonooxy-ethyl] (4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OC(COC(=O)CCCC=CCC=CCC=CCCCCCCCC)COP(=O)(O)O
Canonical_SMILES	CCCCCCCC/C=CC/C=CC/C=CCCCC(=O)OC[C@@H](OC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC)COP(=O)(O)O
InChI	1/C45H73O8P/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/h11,13,17-20,22,24-25,27-28,30-31,33-34,36,43H,3-10,12,14-16,21,23,26,29,32,35,37-42H2,1-2H3,(H2,48,49,50)/f/h48-49H
InChI_3D	1S/C45H73O8P/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/h11,13,17-20,22,24-25,27-28,30-31,33-34,36,43H,3-10,12,14-16,21,23,26,29,32,35,37-42H2,1-2H3,(H2,48,49,50)/b13-11-,19-17-,20-18-,24-22-,27-25-,30-28-,33-31-,36-34-/t43-/m1/s1
AuxInfo	1/1/N:19,20,33,34,38,39,36,41,29,42,15,40,11,37,24,30,6,16,4,12,22,2,26,1,8,21,7,3,25,5,10,23,14,9,28,13,35,27,31,32,43,44,45,17,18,46,47,48,49,50,51,53,52,54/E:(48,49,50)/F:19,20,33,34,38,39,36,41,29,42,15,40,11,37,24,30,6,16,4,12,22,2,26,1,8,21,7,3,25,5,10,23,14,9,28,13,35,27,31,32,43,44,45,17,18,46,47,49,50,48,51,53,52,54/E:(48,49)/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;;w9;w10;w11;w12;;;;;s1s3;s2s4;s5s9;s6s11;s7s10;s8s12;s13;s14;s15;s16;s17;s18s27;s19;s20;s28s31;s29;s30;s33s36;s34;s37;s39;s40s41;;;s43s44;d17;d18;;;;s17s43;s18s45;s44;d48s49s50s53;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s19;s19;s19;s20;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;s49;s50;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;6.5,11.5981,0;5.634,12.0981,0;1.5,2.5981,0;6.5,9.5981,0;1,-5.1962,0;5.634,14.0981,0;2,3.4641,0;7.366,9.0981,0;2,-5.1962,0;4.7679,14.5981,0;7.366,5.0981,0;5,3.4641,0;4.5,-9.5263,0;4.7679,22.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;.5,-4.3301,0;6.5,10.5981,0;5.634,13.0981,0;3,3.4641,0;7.366,8.0981,0;2.5,-6.0622,0;4.7679,15.5981,0;7.366,6.0981,0;4,3.4641,0;4,-8.6603,0;4.7679,21.5981,0;7.366,7.0981,0;3,-6.9282,0;4.7679,16.5981,0;3.5,-7.7942,0;4.7679,20.5981,0;4.7679,17.5981,0;4.7679,19.5981,0;4.7679,18.5981,0;6.5,3.5981,0;6.5,1.5981,0;6.5,2.5981,0;8.2321,4.5981,0;5.5,4.3301,0;6.5,-1.4019,0;7.5,-.4019,0;5.5,-.4019,0;6.5,4.5981,0;5.5,2.5981,0;6.5,.5981,0;6.5,-.4019,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;-.75,3.0311,0;-.5,-3.4641,0;6.933,11.8481,0;5.201,11.8481,0;1.75,2.1651,0;6.067,9.3481,0;.75,-5.6292,0;6.067,14.3481,0;1.75,3.8971,0;7.799,9.3481,0;2.25,-4.7631,0;4.3349,14.3481,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;5.2679,22.5981,0;4.2679,22.5981,0;4.7679,23.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;.067,-4.5801,0;.933,-4.0801,0;6,10.5981,0;7,10.5981,0;6.134,13.0981,0;5.134,13.0981,0;3,2.9641,0;3,3.9641,0;6.866,8.0981,0;7.866,8.0981,0;2.067,-6.3122,0;2.933,-5.8122,0;5.2679,15.5981,0;4.2679,15.5981,0;7.866,6.0981,0;6.866,6.0981,0;4,3.9641,0;4,2.9641,0;4.433,-8.4103,0;3.567,-8.9103,0;4.2679,21.5981,0;5.2679,21.5981,0;6.866,7.0981,0;7.866,7.0981,0;2.567,-7.1782,0;3.433,-6.6782,0;5.2679,16.5981,0;4.2679,16.5981,0;3.933,-7.5442,0;3.067,-8.0442,0;4.2679,20.5981,0;5.2679,20.5981,0;5.2679,17.5981,0;4.2679,17.5981,0;4.2679,19.5981,0;5.2679,19.5981,0;5.2679,18.5981,0;4.2679,18.5981,0;7,3.5981,0;6,3.5981,0;6,1.5981,0;7,1.5981,0;7,2.5981,0;7.75,-.8349,0;5.25,.0311,0;
Duplicates	ChEBI189953
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189953.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189953.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189750-0000189999/ChEBI189953.sdf