CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI186146_s0 (100702)

Formula C₃₉H₆₇O₁₀P

MW 726.93

InChIKey BUCSGDDIEGDCSE-UWJYMYAYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 117

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 116

Rotat_Bonds 39

Unbranched_Chain 19

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 8.67

logP 9.1609

PSA 158.63

MR 204.106

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -536.76813

PM7_Total_Energy_ev -8826.65226

PM7_Electronic_Energy_ev -105676.07072

PM7_Dipole_Debye 6.31414

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.494

PM7_LUMO_Energy_ev -0.409

PM7_COSMO_Area_square_ang 718.56

PM7_COSMO_Volue_cubic_ang 984.79

PM7_Electron_Affinity_ev 0.409

PM7_Ionization_Energy_ev 9.494

PM7_Energy_Gap_ev 9.085

PM7_Global_Hardness_ev 4.5425

PM7_Global_Softness_ev 0.2201430930104568

PM7_Chemical_Potential_ev -4.9515

PM7_Electronigativity_ev 4.9515

PM7_Back_Donation_Energy_ev -1.135625

PM7_Electrophilicity_ev 2.698662878370941

OPENEYE_Name [(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-tridecanoyloxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

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

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

InChI 1/C39H67O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-38(42)46-34-37(35-48-50(44,45)47-33-36(41)32-40)49-39(43)31-29-27-25-22-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23-24,36-37,40-41H,3-4,6,8-10,12,14-15,18,21-22,25-35H2,1-2H3,(H,44,45)/f/h44H

InChI_3D 1S/C39H67O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-38(42)46-34-37(35-48-50(44,45)47-33-36(41)32-40)49-39(43)31-29-27-25-22-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23-24,36-37,40-41H,3-4,6,8-10,12,14-15,18,21-22,25-35H2,1-2H3,(H,44,45)/b7-5-,13-11-,17-16-,20-19-,24-23-/t36-,37+/m0/s1

AuxInfo 1/1/N:13,14,19,23,9,26,7,28,17,30,5,32,3,33,15,1,2,16,4,6,18,31,8,10,29,20,27,24,25,21,22,34,36,35,37,38,39,11,12,43,44,40,41,42,45,46,48,49,47,50/E:(44,45)/F:13,14,19,23,9,26,7,28,17,30,5,32,3,33,15,1,2,16,4,6,18,31,8,10,29,20,27,24,25,21,22,34,36,35,37,38,39,11,12,43,44,40,41,45,42,46,48,49,47,50/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20s21;s22;s23;s25;s26;s27;s28;s29;s30;s31s32;;;;;s34s36;s35s37;d11;d12;;s34;s38;;s11s35;s12s39;s36;s37;d42s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;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;s39;s43;s44;s45;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;2.5,-9.5263,0;5.366,-9.7583,0;-2,6.9282,0;15.7583,-3.7583,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;2,-8.6603,0;6.232,-9.2583,0;14.8923,-4.2583,0;1.5,-7.7942,0;7.0981,-8.7583,0;14.0263,-4.7583,0;7.9641,-8.2583,0;13.1603,-5.2583,0;8.8301,-7.7583,0;12.2942,-5.7583,0;9.6962,-7.2583,0;11.4282,-6.2583,0;10.5622,-6.7583,0;9.4641,-11.8564,0;4,-10.3923,0;7.732,-12.8564,0;5,-12.1244,0;8.5981,-12.3564,0;4.5,-11.2583,0;2,-10.3923,0;4.5,-9.2583,0;6.5,-14.7224,0;10.3301,-11.3564,0;9.0981,-13.2224,0;5.134,-14.3564,0;3.5,-9.5263,0;5.366,-10.7583,0;6.866,-13.3564,0;5.5,-12.9904,0;6,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;0,-6.0622,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;15.5083,-3.3253,0;16.0083,-4.1914,0;16.1913,-3.5083,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;1.433,-6.6782,0;.567,-7.1782,0;1.567,-8.9103,0;2.433,-8.4103,0;5.982,-8.8253,0;6.482,-9.6913,0;15.1423,-4.6914,0;14.6423,-3.8253,0;1.933,-7.5442,0;1.067,-8.0442,0;6.8481,-8.3253,0;7.3481,-9.1913,0;14.2763,-5.1914,0;13.7763,-4.3253,0;7.7141,-7.8253,0;8.2141,-8.6913,0;13.4103,-5.6914,0;12.9103,-4.8253,0;8.5801,-7.3253,0;9.0801,-8.1913,0;12.5442,-6.1914,0;12.0442,-5.3253,0;9.4462,-6.8253,0;9.9462,-7.6913,0;11.6782,-6.6914,0;11.1782,-5.8253,0;10.3122,-6.3253,0;10.8122,-7.1913,0;9.2141,-11.4234,0;9.7141,-12.2894,0;3.567,-10.6423,0;4.433,-10.1423,0;7.982,-13.2894,0;7.482,-12.4234,0;5.433,-11.8744,0;4.567,-12.3744,0;8.3481,-11.9234,0;4.067,-11.5083,0;10.3301,-10.8564,0;9.5981,-13.2224,0;5.134,-14.8564,0;

Duplicates ChEBI186146_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186146_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186146_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186146_s0.sdf

Formula	C₃₉H₆₇O₁₀P
MW	726.93
InChIKey	BUCSGDDIEGDCSE-UWJYMYAYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	117
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	116
Rotat_Bonds	39
Unbranched_Chain	19
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	8.67
logP	9.1609
PSA	158.63
MR	204.106
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-536.76813
PM7_Total_Energy_ev	-8826.65226
PM7_Electronic_Energy_ev	-105676.07072
PM7_Dipole_Debye	6.31414
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.494
PM7_LUMO_Energy_ev	-0.409
PM7_COSMO_Area_square_ang	718.56
PM7_COSMO_Volue_cubic_ang	984.79
PM7_Electron_Affinity_ev	0.409
PM7_Ionization_Energy_ev	9.494
PM7_Energy_Gap_ev	9.085
PM7_Global_Hardness_ev	4.5425
PM7_Global_Softness_ev	0.2201430930104568
PM7_Chemical_Potential_ev	-4.9515
PM7_Electronigativity_ev	4.9515
PM7_Back_Donation_Energy_ev	-1.135625
PM7_Electrophilicity_ev	2.698662878370941
OPENEYE_Name	[(2~{R})-3-[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxy-2-tridecanoyloxy-propyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OCC(COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCC)CC=CCC=CCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)O[C@@H](CO[P@](=O)(OC[C@H](CO)O)O)COC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C39H67O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-38(42)46-34-37(35-48-50(44,45)47-33-36(41)32-40)49-39(43)31-29-27-25-22-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23-24,36-37,40-41H,3-4,6,8-10,12,14-15,18,21-22,25-35H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C39H67O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-24-26-28-30-38(42)46-34-37(35-48-50(44,45)47-33-36(41)32-40)49-39(43)31-29-27-25-22-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23-24,36-37,40-41H,3-4,6,8-10,12,14-15,18,21-22,25-35H2,1-2H3,(H,44,45)/b7-5-,13-11-,17-16-,20-19-,24-23-/t36-,37+/m0/s1
AuxInfo	1/1/N:13,14,19,23,9,26,7,28,17,30,5,32,3,33,15,1,2,16,4,6,18,31,8,10,29,20,27,24,25,21,22,34,36,35,37,38,39,11,12,43,44,40,41,42,45,46,48,49,47,50/E:(44,45)/F:13,14,19,23,9,26,7,28,17,30,5,32,3,33,15,1,2,16,4,6,18,31,8,10,29,20,27,24,25,21,22,34,36,35,37,38,39,11,12,43,44,40,41,45,42,46,48,49,47,50/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20s21;s22;s23;s25;s26;s27;s28;s29;s30;s31s32;;;;;s34s36;s35s37;d11;d12;;s34;s38;;s11s35;s12s39;s36;s37;d42s45s48s49;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;s15;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;s39;s43;s44;s45;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-.5,2.5981,0;0,-3.4641,0;-1.5,4.3301,0;1,-5.1962,0;-1,5.1962,0;.5,-6.0622,0;2.5,-9.5263,0;5.366,-9.7583,0;-2,6.9282,0;15.7583,-3.7583,0;-.5,.866,0;0,-1.7321,0;-1,3.4641,0;.5,-4.3301,0;-1.5,6.0622,0;1,-6.9282,0;2,-8.6603,0;6.232,-9.2583,0;14.8923,-4.2583,0;1.5,-7.7942,0;7.0981,-8.7583,0;14.0263,-4.7583,0;7.9641,-8.2583,0;13.1603,-5.2583,0;8.8301,-7.7583,0;12.2942,-5.7583,0;9.6962,-7.2583,0;11.4282,-6.2583,0;10.5622,-6.7583,0;9.4641,-11.8564,0;4,-10.3923,0;7.732,-12.8564,0;5,-12.1244,0;8.5981,-12.3564,0;4.5,-11.2583,0;2,-10.3923,0;4.5,-9.2583,0;6.5,-14.7224,0;10.3301,-11.3564,0;9.0981,-13.2224,0;5.134,-14.3564,0;3.5,-9.5263,0;5.366,-10.7583,0;6.866,-13.3564,0;5.5,-12.9904,0;6,-13.8564,0;.5,0,0;-1,-.866,0;-1.5,1.7321,0;1,-2.5981,0;0,2.5981,0;-.5,-3.4641,0;-2,4.3301,0;1.5,-5.1962,0;-.5,5.1962,0;0,-6.0622,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;15.5083,-3.3253,0;16.0083,-4.1914,0;16.1913,-3.5083,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-1.433,3.2141,0;-.567,3.7141,0;.933,-4.0801,0;.067,-4.5801,0;-1.933,5.8122,0;-1.067,6.3122,0;1.433,-6.6782,0;.567,-7.1782,0;1.567,-8.9103,0;2.433,-8.4103,0;5.982,-8.8253,0;6.482,-9.6913,0;15.1423,-4.6914,0;14.6423,-3.8253,0;1.933,-7.5442,0;1.067,-8.0442,0;6.8481,-8.3253,0;7.3481,-9.1913,0;14.2763,-5.1914,0;13.7763,-4.3253,0;7.7141,-7.8253,0;8.2141,-8.6913,0;13.4103,-5.6914,0;12.9103,-4.8253,0;8.5801,-7.3253,0;9.0801,-8.1913,0;12.5442,-6.1914,0;12.0442,-5.3253,0;9.4462,-6.8253,0;9.9462,-7.6913,0;11.6782,-6.6914,0;11.1782,-5.8253,0;10.3122,-6.3253,0;10.8122,-7.1913,0;9.2141,-11.4234,0;9.7141,-12.2894,0;3.567,-10.6423,0;4.433,-10.1423,0;7.982,-13.2894,0;7.482,-12.4234,0;5.433,-11.8744,0;4.567,-12.3744,0;8.3481,-11.9234,0;4.067,-11.5083,0;10.3301,-10.8564,0;9.5981,-13.2224,0;5.134,-14.8564,0;
Duplicates	ChEBI186146_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186146_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186146_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000186000-0000186249/ChEBI186146_s0.sdf