CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187764 (102166)

Formula C₃₉H₆₁O₈P

MW 688.88

InChIKey SXJYGMXFGUUCQI-DBVKRTKPNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 109

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 108

Rotat_Bonds 34

Unbranched_Chain 17

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 8.58

logP 10.2817

PSA 129.17

MR 200.437

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -394.80403

PM7_Total_Energy_ev -8153.40297

PM7_Electronic_Energy_ev -100846.92047

PM7_Dipole_Debye 1.20735

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.215

PM7_LUMO_Energy_ev -0.357

PM7_COSMO_Area_square_ang 627.75

PM7_COSMO_Volue_cubic_ang 986.37

PM7_Electron_Affinity_ev 0.357

PM7_Ionization_Energy_ev 9.215

PM7_Energy_Gap_ev 8.858

PM7_Global_Hardness_ev 4.429

PM7_Global_Softness_ev 0.22578460149017837

PM7_Chemical_Potential_ev -4.786

PM7_Electronigativity_ev 4.786

PM7_Back_Donation_Energy_ev -1.10725

PM7_Electrophilicity_ev 2.5858880108376607

OPENEYE_Name [(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

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

Canonical_SMILES CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)COP(=O)(O)O

InChI 1/C39H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,37H,3-4,9-10,15-16,21-22,27-36H2,1-2H3,(H2,42,43,44)/f/h42-43H

InChI_3D 1S/C39H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,37H,3-4,9-10,15-16,21-22,27-36H2,1-2H3,(H2,42,43,44)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t37-/m1/s1

AuxInfo 1/1/N:19,20,27,28,13,14,9,10,23,24,5,6,1,2,21,22,3,4,7,8,25,26,11,12,15,16,29,30,33,34,35,36,31,32,37,38,39,17,18,40,41,42,43,44,45,47,46,48/E:(42,43,44)/F:19,20,27,28,13,14,9,10,23,24,5,6,1,2,21,22,3,4,7,8,25,26,11,12,15,16,29,30,33,34,35,36,31,32,37,38,39,17,18,40,41,43,44,42,45,47,46,48/E:(42,43)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s19;s14s20;s15;s16;s17;s18;s29;s30;s31s33;s32s34;;;s37s38;d17;d18;;;;s17s37;s18s39;s38;d42s43s44s47;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;s43;s44;/rC:;-15.8923,6.2583,0;-1,1.7321,0;-14.1603,7.2583,0;-.5,-.866,0;-16.7583,6.7583,0;-.5,2.5981,0;-13.2942,6.7583,0;.5,-2.5981,0;-16.7583,8.7583,0;-1.5,4.3301,0;-11.5622,7.7583,0;0,-3.4641,0;-17.6244,9.2583,0;-1,5.1962,0;-10.6962,7.2583,0;-3.5,9.5263,0;-6.366,9.7583,0;-2,-3.4641,0;-17.6244,11.2583,0;-.5,.866,0;-15.0263,6.7583,0;0,-1.7321,0;-16.7583,7.7583,0;-1,3.4641,0;-12.4282,7.2583,0;-1,-3.4641,0;-17.6244,10.2583,0;-1.5,6.0622,0;-9.8301,7.7583,0;-3,8.6603,0;-7.232,9.2583,0;-2,6.9282,0;-8.9641,8.2583,0;-2.5,7.7942,0;-8.0981,8.7583,0;-5,10.3923,0;-6,12.1244,0;-5.5,11.2583,0;-3,10.3923,0;-5.5,9.2583,0;-7.5,14.7224,0;-6.134,14.3564,0;-7.866,13.3564,0;-4.5,9.5263,0;-6.366,10.7583,0;-6.5,12.9904,0;-7,13.8564,0;.5,0,0;-15.8923,5.7583,0;-1.5,1.7321,0;-14.1603,7.7583,0;-1,-.866,0;-17.1913,6.5083,0;0,2.5981,0;-13.2942,6.2583,0;1,-2.5981,0;-16.3253,9.0083,0;-2,4.3301,0;-11.5622,8.2583,0;.25,-3.8971,0;-18.0574,9.0083,0;-.5,5.1962,0;-10.6962,6.7583,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-17.1244,11.2583,0;-18.1244,11.2583,0;-17.6244,11.7583,0;-.933,.616,0;-.067,1.116,0;-15.2763,7.1913,0;-14.7763,6.3253,0;.433,-1.4821,0;-.433,-1.9821,0;-16.2583,7.7583,0;-17.2583,7.7583,0;-1.433,3.2141,0;-.567,3.7141,0;-12.6782,7.6913,0;-12.1782,6.8253,0;-1,-2.9641,0;-1,-3.9641,0;-17.1244,10.2583,0;-18.1244,10.2583,0;-1.933,5.8122,0;-1.067,6.3122,0;-10.0801,8.1913,0;-9.5801,7.3253,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-2.433,6.6782,0;-1.567,7.1782,0;-9.2141,8.6913,0;-8.7141,7.8253,0;-2.067,8.0442,0;-2.933,7.5442,0;-7.8481,8.3253,0;-8.3481,9.1913,0;-4.567,10.6423,0;-5.433,10.1423,0;-6.433,11.8744,0;-5.567,12.3744,0;-5.067,11.5083,0;-6.134,14.8564,0;-7.866,12.8564,0;

Duplicates ChEBI187764

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187764.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187764.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187764.sdf

Formula	C₃₉H₆₁O₈P
MW	688.88
InChIKey	SXJYGMXFGUUCQI-DBVKRTKPNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	109
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	108
Rotat_Bonds	34
Unbranched_Chain	17
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	8.58
logP	10.2817
PSA	129.17
MR	200.437
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-394.80403
PM7_Total_Energy_ev	-8153.40297
PM7_Electronic_Energy_ev	-100846.92047
PM7_Dipole_Debye	1.20735
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.215
PM7_LUMO_Energy_ev	-0.357
PM7_COSMO_Area_square_ang	627.75
PM7_COSMO_Volue_cubic_ang	986.37
PM7_Electron_Affinity_ev	0.357
PM7_Ionization_Energy_ev	9.215
PM7_Energy_Gap_ev	8.858
PM7_Global_Hardness_ev	4.429
PM7_Global_Softness_ev	0.22578460149017837
PM7_Chemical_Potential_ev	-4.786
PM7_Electronigativity_ev	4.786
PM7_Back_Donation_Energy_ev	-1.10725
PM7_Electrophilicity_ev	2.5858880108376607
OPENEYE_Name	[(2~{R})-2-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-3-phosphonooxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCC=CCC=CCC=CCC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CC/C=CCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)COP(=O)(O)O
InChI	1/C39H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,37H,3-4,9-10,15-16,21-22,27-36H2,1-2H3,(H2,42,43,44)/f/h42-43H
InChI_3D	1S/C39H61O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(40)45-35-37(36-46-48(42,43)44)47-39(41)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5-8,11-14,17-20,23-26,37H,3-4,9-10,15-16,21-22,27-36H2,1-2H3,(H2,42,43,44)/b7-5-,8-6-,13-11-,14-12-,19-17-,20-18-,25-23-,26-24-/t37-/m1/s1
AuxInfo	1/1/N:19,20,27,28,13,14,9,10,23,24,5,6,1,2,21,22,3,4,7,8,25,26,11,12,15,16,29,30,33,34,35,36,31,32,37,38,39,17,18,40,41,42,43,44,45,47,46,48/E:(42,43,44)/F:19,20,27,28,13,14,9,10,23,24,5,6,1,2,21,22,3,4,7,8,25,26,11,12,15,16,29,30,33,34,35,36,31,32,37,38,39,17,18,40,41,43,44,42,45,47,46,48/E:(42,43)/rA:109cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;w1;w2;w3;w4;;;;;w9;w10;w11;w12;;;;;s1s3;s2s4;s5s9;s6s10;s7s11;s8s12;s13s19;s14s20;s15;s16;s17;s18;s29;s30;s31s33;s32s34;;;s37s38;d17;d18;;;;s17s37;s18s39;s38;d42s43s44s47;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;s43;s44;/rC:;-15.8923,6.2583,0;-1,1.7321,0;-14.1603,7.2583,0;-.5,-.866,0;-16.7583,6.7583,0;-.5,2.5981,0;-13.2942,6.7583,0;.5,-2.5981,0;-16.7583,8.7583,0;-1.5,4.3301,0;-11.5622,7.7583,0;0,-3.4641,0;-17.6244,9.2583,0;-1,5.1962,0;-10.6962,7.2583,0;-3.5,9.5263,0;-6.366,9.7583,0;-2,-3.4641,0;-17.6244,11.2583,0;-.5,.866,0;-15.0263,6.7583,0;0,-1.7321,0;-16.7583,7.7583,0;-1,3.4641,0;-12.4282,7.2583,0;-1,-3.4641,0;-17.6244,10.2583,0;-1.5,6.0622,0;-9.8301,7.7583,0;-3,8.6603,0;-7.232,9.2583,0;-2,6.9282,0;-8.9641,8.2583,0;-2.5,7.7942,0;-8.0981,8.7583,0;-5,10.3923,0;-6,12.1244,0;-5.5,11.2583,0;-3,10.3923,0;-5.5,9.2583,0;-7.5,14.7224,0;-6.134,14.3564,0;-7.866,13.3564,0;-4.5,9.5263,0;-6.366,10.7583,0;-6.5,12.9904,0;-7,13.8564,0;.5,0,0;-15.8923,5.7583,0;-1.5,1.7321,0;-14.1603,7.7583,0;-1,-.866,0;-17.1913,6.5083,0;0,2.5981,0;-13.2942,6.2583,0;1,-2.5981,0;-16.3253,9.0083,0;-2,4.3301,0;-11.5622,8.2583,0;.25,-3.8971,0;-18.0574,9.0083,0;-.5,5.1962,0;-10.6962,6.7583,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;-17.1244,11.2583,0;-18.1244,11.2583,0;-17.6244,11.7583,0;-.933,.616,0;-.067,1.116,0;-15.2763,7.1913,0;-14.7763,6.3253,0;.433,-1.4821,0;-.433,-1.9821,0;-16.2583,7.7583,0;-17.2583,7.7583,0;-1.433,3.2141,0;-.567,3.7141,0;-12.6782,7.6913,0;-12.1782,6.8253,0;-1,-2.9641,0;-1,-3.9641,0;-17.1244,10.2583,0;-18.1244,10.2583,0;-1.933,5.8122,0;-1.067,6.3122,0;-10.0801,8.1913,0;-9.5801,7.3253,0;-2.567,8.9103,0;-3.433,8.4103,0;-6.982,8.8253,0;-7.482,9.6913,0;-2.433,6.6782,0;-1.567,7.1782,0;-9.2141,8.6913,0;-8.7141,7.8253,0;-2.067,8.0442,0;-2.933,7.5442,0;-7.8481,8.3253,0;-8.3481,9.1913,0;-4.567,10.6423,0;-5.433,10.1423,0;-6.433,11.8744,0;-5.567,12.3744,0;-5.067,11.5083,0;-6.134,14.8564,0;-7.866,12.8564,0;
Duplicates	ChEBI187764
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187764.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187764.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187750-0000187999/ChEBI187764.sdf