CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184368 (99100)

Formula C₄₃H₆₇O₈P

MW 742.97

InChIKey ZGXSEVXMBGYJCK-ZZNLRWNBNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 119

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 118

Rotat_Bonds 37

Unbranched_Chain 19

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 9.9

logP 11.6181

PSA 129.17

MR 219.191

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -393.18015

PM7_Total_Energy_ev -8725.53732

PM7_Electronic_Energy_ev -113177.38244

PM7_Dipole_Debye 2.34363

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev -0.496

PM7_COSMO_Area_square_ang 679.01

PM7_COSMO_Volue_cubic_ang 989.89

PM7_Electron_Affinity_ev 0.496

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 8.998

PM7_Global_Hardness_ev 4.499

PM7_Global_Softness_ev 0.2222716159146477

PM7_Chemical_Potential_ev -4.995

PM7_Electronigativity_ev 4.995

PM7_Back_Donation_Energy_ev -1.12475

PM7_Electrophilicity_ev 2.772841186930429

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] (8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoate

SMILES C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)CC=CCC=CCC

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

InChI 1/C43H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29,31,41H,3-4,9-10,15-16,21-22,27-28,30,32-40H2,1-2H3,(H2,46,47,48)/f/h46-47H

InChI_3D 1S/C43H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29,31,41H,3-4,9-10,15-16,21-22,27-28,30,32-40H2,1-2H3,(H2,46,47,48)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t41-/m1/s1

AuxInfo 1/1/N:21,22,30,31,15,16,11,12,26,27,7,8,3,4,23,25,1,6,2,10,24,29,5,14,9,18,28,33,13,37,17,39,32,40,36,38,34,35,41,42,43,19,20,44,45,46,47,48,49,51,50,52/E:(46,47,48)/F:21,22,30,31,15,16,11,12,26,27,7,8,3,4,23,25,1,6,2,10,24,29,5,14,9,18,28,33,13,37,17,39,32,40,36,38,34,35,41,42,43,19,20,44,45,47,48,46,49,51,50,52/E:(46,47)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;s1s3;s2s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16s22;s17;s18;s19;s20;s32s34;s33;s35;s37;s38s39;;;s41s42;d19;d20;;;;s19s41;s20s43;s42;d46s47s48s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;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;s47;s48;/rC:;-.5,-.866,0;-1,1.7321,0;-12.866,11.7679,0;-2.5,-.866,0;-12.866,9.7679,0;-.5,2.5981,0;-13.732,12.2679,0;-3,-1.7321,0;-12,9.2679,0;-1.5,4.3301,0;-13.732,14.2679,0;-5,-1.7321,0;-12,7.2679,0;-1,5.1962,0;-14.5981,14.7679,0;-5.5,-2.5981,0;-11.134,6.7679,0;-9.5,-2.5981,0;-11.134,-.2321,0;-2,6.9282,0;-14.5981,16.7679,0;-.5,.866,0;-1.5,-.866,0;-12.866,10.7679,0;-1,3.4641,0;-13.732,13.2679,0;-4,-1.7321,0;-12,8.2679,0;-1.5,6.0622,0;-14.5981,15.7679,0;-6.5,-2.5981,0;-11.134,5.7679,0;-8.5,-2.5981,0;-11.134,.7679,0;-7.5,-2.5981,0;-11.134,4.7679,0;-11.134,1.7679,0;-11.134,3.7679,0;-11.134,2.7679,0;-11,-1.7321,0;-13,-1.7321,0;-12,-1.7321,0;-10,-3.4641,0;-10.268,-.7321,0;-16,-1.7321,0;-15,-2.7321,0;-15,-.7321,0;-10,-1.7321,0;-12,-.7321,0;-14,-1.7321,0;-15,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-12.433,12.0179,0;-2.75,-.433,0;-13.299,9.5179,0;0,2.5981,0;-14.1651,12.0179,0;-2.75,-2.1651,0;-11.567,9.5179,0;-2,4.3301,0;-13.299,14.5179,0;-5.25,-1.299,0;-12.433,7.0179,0;-.5,5.1962,0;-15.0311,14.5179,0;-5.25,-3.0311,0;-10.701,7.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.0981,16.7679,0;-15.0981,16.7679,0;-14.5981,17.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,10.7679,0;-12.366,10.7679,0;-1.433,3.2141,0;-.567,3.7141,0;-13.232,13.2679,0;-14.232,13.2679,0;-4,-1.2321,0;-4,-2.2321,0;-12.5,8.2679,0;-11.5,8.2679,0;-1.933,5.8122,0;-1.067,6.3122,0;-14.0981,15.7679,0;-15.0981,15.7679,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.634,5.7679,0;-10.634,5.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.634,4.7679,0;-10.634,4.7679,0;-10.634,1.7679,0;-11.634,1.7679,0;-11.634,3.7679,0;-10.634,3.7679,0;-10.634,2.7679,0;-11.634,2.7679,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-12,-2.2321,0;-15.433,-2.9821,0;-14.567,-.4821,0;

Duplicates ChEBI184368

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184368.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184368.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184368.sdf

Formula	C₄₃H₆₇O₈P
MW	742.97
InChIKey	ZGXSEVXMBGYJCK-ZZNLRWNBNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	119
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	118
Rotat_Bonds	37
Unbranched_Chain	19
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	9.9
logP	11.6181
PSA	129.17
MR	219.191
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-393.18015
PM7_Total_Energy_ev	-8725.53732
PM7_Electronic_Energy_ev	-113177.38244
PM7_Dipole_Debye	2.34363
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	-0.496
PM7_COSMO_Area_square_ang	679.01
PM7_COSMO_Volue_cubic_ang	989.89
PM7_Electron_Affinity_ev	0.496
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	8.998
PM7_Global_Hardness_ev	4.499
PM7_Global_Softness_ev	0.2222716159146477
PM7_Chemical_Potential_ev	-4.995
PM7_Electronigativity_ev	4.995
PM7_Back_Donation_Energy_ev	-1.12475
PM7_Electrophilicity_ev	2.772841186930429
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] (8~{Z},11~{Z},14~{Z},17~{Z})-icosa-8,11,14,17-tetraenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC=CCC=CCC=CCC=CCC)CC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCCCC(=O)O[C@@H](COP(=O)(O)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C43H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29,31,41H,3-4,9-10,15-16,21-22,27-28,30,32-40H2,1-2H3,(H2,46,47,48)/f/h46-47H
InChI_3D	1S/C43H67O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(44)49-39-41(40-50-52(46,47)48)51-43(45)38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,29,31,41H,3-4,9-10,15-16,21-22,27-28,30,32-40H2,1-2H3,(H2,46,47,48)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-,31-29-/t41-/m1/s1
AuxInfo	1/1/N:21,22,30,31,15,16,11,12,26,27,7,8,3,4,23,25,1,6,2,10,24,29,5,14,9,18,28,33,13,37,17,39,32,40,36,38,34,35,41,42,43,19,20,44,45,46,47,48,49,51,50,52/E:(46,47,48)/F:21,22,30,31,15,16,11,12,26,27,7,8,3,4,23,25,1,6,2,10,24,29,5,14,9,18,28,33,13,37,17,39,32,40,36,38,34,35,41,42,43,19,20,44,45,47,48,46,49,51,50,52/E:(46,47)/rA:119cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;w3;w4;w5;w6;;;;;w11;w12;w13;w14;;;;;s1s3;s2s5;s4s6;s7s11;s8s12;s9s13;s10s14;s15s21;s16s22;s17;s18;s19;s20;s32s34;s33;s35;s37;s38s39;;;s41s42;d19;d20;;;;s19s41;s20s43;s42;d46s47s48s51;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s21;s21;s21;s22;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;s47;s48;/rC:;-.5,-.866,0;-1,1.7321,0;-12.866,11.7679,0;-2.5,-.866,0;-12.866,9.7679,0;-.5,2.5981,0;-13.732,12.2679,0;-3,-1.7321,0;-12,9.2679,0;-1.5,4.3301,0;-13.732,14.2679,0;-5,-1.7321,0;-12,7.2679,0;-1,5.1962,0;-14.5981,14.7679,0;-5.5,-2.5981,0;-11.134,6.7679,0;-9.5,-2.5981,0;-11.134,-.2321,0;-2,6.9282,0;-14.5981,16.7679,0;-.5,.866,0;-1.5,-.866,0;-12.866,10.7679,0;-1,3.4641,0;-13.732,13.2679,0;-4,-1.7321,0;-12,8.2679,0;-1.5,6.0622,0;-14.5981,15.7679,0;-6.5,-2.5981,0;-11.134,5.7679,0;-8.5,-2.5981,0;-11.134,.7679,0;-7.5,-2.5981,0;-11.134,4.7679,0;-11.134,1.7679,0;-11.134,3.7679,0;-11.134,2.7679,0;-11,-1.7321,0;-13,-1.7321,0;-12,-1.7321,0;-10,-3.4641,0;-10.268,-.7321,0;-16,-1.7321,0;-15,-2.7321,0;-15,-.7321,0;-10,-1.7321,0;-12,-.7321,0;-14,-1.7321,0;-15,-1.7321,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-12.433,12.0179,0;-2.75,-.433,0;-13.299,9.5179,0;0,2.5981,0;-14.1651,12.0179,0;-2.75,-2.1651,0;-11.567,9.5179,0;-2,4.3301,0;-13.299,14.5179,0;-5.25,-1.299,0;-12.433,7.0179,0;-.5,5.1962,0;-15.0311,14.5179,0;-5.25,-3.0311,0;-10.701,7.0179,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-14.0981,16.7679,0;-15.0981,16.7679,0;-14.5981,17.2679,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.366,10.7679,0;-12.366,10.7679,0;-1.433,3.2141,0;-.567,3.7141,0;-13.232,13.2679,0;-14.232,13.2679,0;-4,-1.2321,0;-4,-2.2321,0;-12.5,8.2679,0;-11.5,8.2679,0;-1.933,5.8122,0;-1.067,6.3122,0;-14.0981,15.7679,0;-15.0981,15.7679,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-11.634,5.7679,0;-10.634,5.7679,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.634,.7679,0;-11.634,.7679,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.634,4.7679,0;-10.634,4.7679,0;-10.634,1.7679,0;-11.634,1.7679,0;-11.634,3.7679,0;-10.634,3.7679,0;-10.634,2.7679,0;-11.634,2.7679,0;-11,-2.2321,0;-11,-1.2321,0;-13,-1.2321,0;-13,-2.2321,0;-12,-2.2321,0;-15.433,-2.9821,0;-14.567,-.4821,0;
Duplicates	ChEBI184368
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184368.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184368.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184250-0000184499/ChEBI184368.sdf