CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185824_s0_p7 (100414)

Formula C₄₅H₇₆O₁₀P

MW 808.06

InChIKey UWKTWMRFFRQJLA-MQFMOYQINA-M

Entry_Date 2023-11-01

Net_Charge -1

Number_Atoms 133

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 44

Unbranched_Chain 19

Chiral_Centers 2

ONatoms 10

HB_Donor 3

HB_Acceptor 6

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 6

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 9.91

logP 11.2775

PSA 158.63

MR 232.474

ABS 0.11

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -593.1055

PM7_Total_Energy_ev -9687.32404

PM7_Electronic_Energy_ev -130762.87558

PM7_Dipole_Debye 32.14709

PM7_Point_Group C1

PM7_HOMO_Energy_ev -5.283

PM7_LUMO_Energy_ev 2.318

PM7_COSMO_Area_square_ang 739.36

PM7_COSMO_Volue_cubic_ang 1134.51

PM7_Electron_Affinity_ev -2.318

PM7_Ionization_Energy_ev 5.283

PM7_Energy_Gap_ev 7.601

PM7_Global_Hardness_ev 3.8005

PM7_Global_Softness_ev 0.26312327325351925

PM7_Chemical_Potential_ev -1.4825

PM7_Electronigativity_ev 1.4825

PM7_Back_Donation_Energy_ev -0.950125

PM7_Electrophilicity_ev 0.2891469872385212

OPENEYE_Name [(2~{S})-2,3-dihydroxypropyl] [(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(~{Z})-nonadec-9-enoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)([O-])OCC(CO)O)CC=CCC=CCC

Canonical_SMILES CCCCCCCCC/C=CCCCCCCCC(=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/C45H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25,29,31,42-43,46-47H,3-4,6,8-10,12,14-16,18,21,24,26-28,30,32-41H2,1-2H3,(H,50,51)/p-1/fC45H76O10P/q-1

InChI_3D 1S/C45H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25,29,31,42-43,46-47H,3-4,6,8-10,12,14-16,18,21,24,26-28,30,32-41H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,22-20-,25-23-,31-29-/t42-,43+/m0/s1

AuxInfo 1/1/N:15,16,21,27,9,32,7,36,19,39,5,38,3,34,17,30,1,24,2,12,18,11,4,23,6,29,20,33,8,37,10,35,22,31,28,25,26,40,42,41,43,44,45,13,14,49,50,46,47,48,51,52,54,55,53,56/E:(50,51)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22s26;s23;s24;s25;s27;s29;s30;s31;s32;s33s35;s34;s36s38;;;;;s40s42;s41s43;d13;d14;;s40;s44;;s13s41;s14s45;s42;s43;d48s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s49;s50;/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,-12.2321,0;-11,-12.7321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-11,-21.7321,0;-.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,-11.2321,0;-11,-13.7321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-11,-20.7321,0;-7.5,-2.5981,0;-11.866,-10.2321,0;-11,-14.7321,0;-11.866,-6.2321,0;-11,-19.7321,0;-11.866,-9.2321,0;-11,-15.7321,0;-11.866,-7.2321,0;-11,-18.7321,0;-11.866,-8.2321,0;-11,-16.7321,0;-11,-17.7321,0;-11,5.2679,0;-11,-2.7321,0;-11,3.2679,0;-11,-.7321,0;-11,4.2679,0;-11,-1.7321,0;-12.7321,-3.7321,0;-10,-3.4641,0;-10,1.2679,0;-11,6.2679,0;-12,4.2679,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-11,2.2679,0;-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;-12.299,-12.4821,0;-10.567,-12.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5,-21.7321,0;-10.5,-21.7321,0;-11,-22.2321,0;-.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;-11.366,-11.2321,0;-12.366,-11.2321,0;-11.5,-13.7321,0;-10.5,-13.7321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.5,-20.7321,0;-11.5,-20.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-11.5,-14.7321,0;-10.5,-14.7321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-10.5,-19.7321,0;-11.5,-19.7321,0;-11.366,-9.2321,0;-12.366,-9.2321,0;-11.5,-15.7321,0;-10.5,-15.7321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-10.5,-18.7321,0;-11.5,-18.7321,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-11.5,-16.7321,0;-10.5,-16.7321,0;-10.5,-17.7321,0;-11.5,-17.7321,0;-10.5,5.2679,0;-11.5,5.2679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-11.5,3.2679,0;-10.5,3.2679,0;-10.5,-.7321,0;-11.5,-.7321,0;-10.5,4.2679,0;-11.5,-1.7321,0;-10.567,6.5179,0;-12.25,4.701,0;

Duplicates ChEBI185824_s0_p7

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185824_s0_p7.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185824_s0_p7.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185824_s0_p7.sdf

Formula	C₄₅H₇₆O₁₀P
MW	808.06
InChIKey	UWKTWMRFFRQJLA-MQFMOYQINA-M
Entry_Date	2023-11-01
Net_Charge	-1
Number_Atoms	133
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	44
Unbranched_Chain	19
Chiral_Centers	2
ONatoms	10
HB_Donor	3
HB_Acceptor	6
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	6
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	9.91
logP	11.2775
PSA	158.63
MR	232.474
ABS	0.11
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-593.1055
PM7_Total_Energy_ev	-9687.32404
PM7_Electronic_Energy_ev	-130762.87558
PM7_Dipole_Debye	32.14709
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-5.283
PM7_LUMO_Energy_ev	2.318
PM7_COSMO_Area_square_ang	739.36
PM7_COSMO_Volue_cubic_ang	1134.51
PM7_Electron_Affinity_ev	-2.318
PM7_Ionization_Energy_ev	5.283
PM7_Energy_Gap_ev	7.601
PM7_Global_Hardness_ev	3.8005
PM7_Global_Softness_ev	0.26312327325351925
PM7_Chemical_Potential_ev	-1.4825
PM7_Electronigativity_ev	1.4825
PM7_Back_Donation_Energy_ev	-0.950125
PM7_Electrophilicity_ev	0.2891469872385212
OPENEYE_Name	[(2~{S})-2,3-dihydroxypropyl] [(2~{R})-2-[(5~{Z},8~{Z},11~{Z},14~{Z},17~{Z})-icosa-5,8,11,14,17-pentaenoyl]oxy-3-[(~{Z})-nonadec-9-enoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCC=CCCCC(=O)OC(COC(=O)CCCCCCCC=CCCCCCCCCC)COP(=O)([O-])OCC(CO)O)CC=CCC=CCC
Canonical_SMILES	CCCCCCCCC/C=CCCCCCCCC(=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/C45H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25,29,31,42-43,46-47H,3-4,6,8-10,12,14-16,18,21,24,26-28,30,32-41H2,1-2H3,(H,50,51)/p-1/fC45H76O10P/q-1
InChI_3D	1S/C45H77O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-45(49)55-43(41-54-56(50,51)53-39-42(47)38-46)40-52-44(48)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19-20,22-23,25,29,31,42-43,46-47H,3-4,6,8-10,12,14-16,18,21,24,26-28,30,32-41H2,1-2H3,(H,50,51)/b7-5-,13-11-,19-17-,22-20-,25-23-,31-29-/t42-,43+/m0/s1
AuxInfo	1/1/N:15,16,21,27,9,32,7,36,19,39,5,38,3,34,17,30,1,24,2,12,18,11,4,23,6,29,20,33,8,37,10,35,22,31,28,25,26,40,42,41,43,44,45,13,14,49,50,46,47,48,51,52,54,55,53,56/E:(50,51)/F:m/E:m/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOO-OOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;w11;;;;;s1s3;s2s4;s5s7;s6s8;s9s15;s10;s11;s12;s13;s14;s16;s22s26;s23;s24;s25;s27;s29;s30;s31;s32;s33s35;s34;s36s38;;;;;s40s42;s41s43;d13;d14;;s40;s44;;s13s41;s14s45;s42;s43;d48s51s54s55;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s45;s49;s50;/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,-12.2321,0;-11,-12.7321,0;-11.866,-4.2321,0;-9.5,-2.5981,0;-2,6.9282,0;-11,-21.7321,0;-.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,-11.2321,0;-11,-13.7321,0;-11.866,-5.2321,0;-8.5,-2.5981,0;-11,-20.7321,0;-7.5,-2.5981,0;-11.866,-10.2321,0;-11,-14.7321,0;-11.866,-6.2321,0;-11,-19.7321,0;-11.866,-9.2321,0;-11,-15.7321,0;-11.866,-7.2321,0;-11,-18.7321,0;-11.866,-8.2321,0;-11,-16.7321,0;-11,-17.7321,0;-11,5.2679,0;-11,-2.7321,0;-11,3.2679,0;-11,-.7321,0;-11,4.2679,0;-11,-1.7321,0;-12.7321,-3.7321,0;-10,-3.4641,0;-10,1.2679,0;-11,6.2679,0;-12,4.2679,0;-12,1.2679,0;-11,-3.7321,0;-10,-1.7321,0;-11,2.2679,0;-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;-12.299,-12.4821,0;-10.567,-12.4821,0;-2.433,6.6782,0;-1.567,7.1782,0;-2.25,7.3612,0;-11.5,-21.7321,0;-10.5,-21.7321,0;-11,-22.2321,0;-.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;-11.366,-11.2321,0;-12.366,-11.2321,0;-11.5,-13.7321,0;-10.5,-13.7321,0;-12.366,-5.2321,0;-11.366,-5.2321,0;-8.5,-3.0981,0;-8.5,-2.0981,0;-10.5,-20.7321,0;-11.5,-20.7321,0;-7.5,-2.0981,0;-7.5,-3.0981,0;-11.366,-10.2321,0;-12.366,-10.2321,0;-11.5,-14.7321,0;-10.5,-14.7321,0;-12.366,-6.2321,0;-11.366,-6.2321,0;-10.5,-19.7321,0;-11.5,-19.7321,0;-11.366,-9.2321,0;-12.366,-9.2321,0;-11.5,-15.7321,0;-10.5,-15.7321,0;-12.366,-7.2321,0;-11.366,-7.2321,0;-10.5,-18.7321,0;-11.5,-18.7321,0;-11.366,-8.2321,0;-12.366,-8.2321,0;-11.5,-16.7321,0;-10.5,-16.7321,0;-10.5,-17.7321,0;-11.5,-17.7321,0;-10.5,5.2679,0;-11.5,5.2679,0;-11.5,-2.7321,0;-10.5,-2.7321,0;-11.5,3.2679,0;-10.5,3.2679,0;-10.5,-.7321,0;-11.5,-.7321,0;-10.5,4.2679,0;-11.5,-1.7321,0;-10.567,6.5179,0;-12.25,4.701,0;
Duplicates	ChEBI185824_s0_p7
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185824_s0_p7.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185824_s0_p7.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185750-0000185999/ChEBI185824_s0_p7.sdf