CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI187261_s0 (101700)

Formula C₃₉H₆₇O₁₀P

MW 726.93

InChIKey IRKCQDBZUYZTFC-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 -537.62923

PM7_Total_Energy_ev -8826.52365

PM7_Electronic_Energy_ev -112341.05777

PM7_Dipole_Debye 5.38665

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.595

PM7_LUMO_Energy_ev -0.52

PM7_COSMO_Area_square_ang 642.31

PM7_COSMO_Volue_cubic_ang 1037.07

PM7_Electron_Affinity_ev 0.52

PM7_Ionization_Energy_ev 9.595

PM7_Energy_Gap_ev 9.075

PM7_Global_Hardness_ev 4.5375

PM7_Global_Softness_ev 0.22038567493112948

PM7_Chemical_Potential_ev -5.0575

PM7_Electronigativity_ev 5.0575

PM7_Back_Donation_Energy_ev -1.134375

PM7_Electrophilicity_ev 2.8185461432506886

OPENEYE_Name [(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate

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

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

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

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

AuxInfo 1/1/N:13,14,19,23,9,26,7,28,17,30,5,32,3,33,15,1,2,16,4,6,18,31,8,29,10,27,20,25,24,21,22,34,36,35,37,38,39,11,12,43,44,40,41,42,45,46,48,49,47,50/E:(44,45)/F:13,14,19,23,9,26,7,28,17,30,5,32,3,33,15,1,2,16,4,6,18,31,8,29,10,27,20,25,24,21,22,34,36,35,37,38,39,11,12,43,44,40,41,45,42,46,48,49,47,50/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20s22;s21;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;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-11.866,-16.2321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-11.866,-15.2321,0;-7.5,-2.5981,0;-11.866,-6.2321,0;-11.866,-14.2321,0;-11.866,-7.2321,0;-11.866,-13.2321,0;-11.866,-8.2321,0;-11.866,-12.2321,0;-11.866,-9.2321,0;-11.866,-11.2321,0;-11.866,-10.2321,0;-7,1.2679,0;-11,-2.7321,0;-9,1.2679,0;-11,-.7321,0;-8,1.2679,0;-11,-1.7321,0;-12.7321,-3.7321,0;-10,-3.4641,0;-11,2.2679,0;-6,1.2679,0;-8,2.2679,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-10,1.2679,0;-11,.2679,0;-11,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-12.366,-16.2321,0;-11.366,-16.2321,0;-11.866,-16.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-11.366,-15.2321,0;-12.366,-15.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-11.366,-14.2321,0;-12.366,-14.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-13.2321,0;-12.366,-13.2321,0;-12.366,-8.2321,0;-11.366,-8.2321,0;-11.366,-12.2321,0;-12.366,-12.2321,0;-12.366,-9.2321,0;-11.366,-9.2321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-10.2321,0;-11.366,-10.2321,0;-7,.7679,0;-7,1.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-9,1.7679,0;-9,.7679,0;-10.5,-.7321,0;-11.5,-.7321,0;-8,.7679,0;-11.5,-1.7321,0;-5.75,.8349,0;-7.567,2.5179,0;-12.25,1.701,0;

Duplicates ChEBI187261_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187261_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187261_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187261_s0.sdf

Formula	C₃₉H₆₇O₁₀P
MW	726.93
InChIKey	IRKCQDBZUYZTFC-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	-537.62923
PM7_Total_Energy_ev	-8826.52365
PM7_Electronic_Energy_ev	-112341.05777
PM7_Dipole_Debye	5.38665
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.595
PM7_LUMO_Energy_ev	-0.52
PM7_COSMO_Area_square_ang	642.31
PM7_COSMO_Volue_cubic_ang	1037.07
PM7_Electron_Affinity_ev	0.52
PM7_Ionization_Energy_ev	9.595
PM7_Energy_Gap_ev	9.075
PM7_Global_Hardness_ev	4.5375
PM7_Global_Softness_ev	0.22038567493112948
PM7_Chemical_Potential_ev	-5.0575
PM7_Electronigativity_ev	5.0575
PM7_Back_Donation_Energy_ev	-1.134375
PM7_Electrophilicity_ev	2.8185461432506886
OPENEYE_Name	[(1~{R})-1-[[[(2~{S})-2,3-dihydroxypropoxy]-hydroxy-phosphoryl]oxymethyl]-2-tridecanoyloxy-ethyl] (5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCCCCCC)COP(=O)(O)OCC(CO)O)CC=CCC=CCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCC/C=CC/C=CC/C=CC/C=CC/C=CCC)CO[P@](=O)(OC[C@H](CO)O)O
InChI	1/C39H67O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23,25,36-37,40-41H,3-4,6,8-10,12,14-15,18,21-22,24,26-35H2,1-2H3,(H,44,45)/f/h44H
InChI_3D	1S/C39H67O10P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-39(43)49-37(35-48-50(44,45)47-33-36(41)32-40)34-46-38(42)30-28-26-24-22-14-12-10-8-6-4-2/h5,7,11,13,16-17,19-20,23,25,36-37,40-41H,3-4,6,8-10,12,14-15,18,21-22,24,26-35H2,1-2H3,(H,44,45)/b7-5-,13-11-,17-16-,20-19-,25-23-/t36-,37+/m0/s1
AuxInfo	1/1/N:13,14,19,23,9,26,7,28,17,30,5,32,3,33,15,1,2,16,4,6,18,31,8,29,10,27,20,25,24,21,22,34,36,35,37,38,39,11,12,43,44,40,41,42,45,46,48,49,47,50/E:(44,45)/F:13,14,19,23,9,26,7,28,17,30,5,32,3,33,15,1,2,16,4,6,18,31,8,29,10,27,20,25,24,21,22,34,36,35,37,38,39,11,12,43,44,40,41,45,42,46,48,49,47,50/rA:117cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;s1s3;s2s4;s5s7;s6s8;s9s13;s10;s11;s12;s14;s20s22;s21;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;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-1.5,4.3301,0;-5,-1.7321,0;-1,5.1962,0;-5.5,-2.5981,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-11.866,-16.2321,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-4,-1.7321,0;-1.5,6.0622,0;-6.5,-2.5981,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-11.866,-15.2321,0;-7.5,-2.5981,0;-11.866,-6.2321,0;-11.866,-14.2321,0;-11.866,-7.2321,0;-11.866,-13.2321,0;-11.866,-8.2321,0;-11.866,-12.2321,0;-11.866,-9.2321,0;-11.866,-11.2321,0;-11.866,-10.2321,0;-7,1.2679,0;-11,-2.7321,0;-9,1.2679,0;-11,-.7321,0;-8,1.2679,0;-11,-1.7321,0;-12.7321,-3.7321,0;-10,-3.4641,0;-11,2.2679,0;-6,1.2679,0;-8,2.2679,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-10,1.2679,0;-11,.2679,0;-11,1.2679,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-2.75,-2.1651,0;-2,4.3301,0;-5.25,-1.299,0;-.5,5.1962,0;-5.25,-3.0311,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-12.366,-16.2321,0;-11.366,-16.2321,0;-11.866,-16.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-4,-1.2321,0;-4,-2.2321,0;-1.933,5.8122,0;-1.067,6.3122,0;-6.5,-2.0981,0;-6.5,-3.0981,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-11.366,-15.2321,0;-12.366,-15.2321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-11.366,-14.2321,0;-12.366,-14.2321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-11.366,-13.2321,0;-12.366,-13.2321,0;-12.366,-8.2321,0;-11.366,-8.2321,0;-11.366,-12.2321,0;-12.366,-12.2321,0;-12.366,-9.2321,0;-11.366,-9.2321,0;-11.366,-11.2321,0;-12.366,-11.2321,0;-12.366,-10.2321,0;-11.366,-10.2321,0;-7,.7679,0;-7,1.7679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-9,1.7679,0;-9,.7679,0;-10.5,-.7321,0;-11.5,-.7321,0;-8,.7679,0;-11.5,-1.7321,0;-5.75,.8349,0;-7.567,2.5179,0;-12.25,1.701,0;
Duplicates	ChEBI187261_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187261_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187261_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000187250-0000187499/ChEBI187261_s0.sdf