CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191289 (105125)

Formula C₃₇H₅₉O₈P

MW 662.84

InChIKey INZFHWSISOLQEQ-OEBVNNPCNA-L

Entry_Date 2023-11-01

Net_Charge -2

Number_Atoms 107

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 106

Rotat_Bonds 34

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 8

HB_Donor 2

HB_Acceptor 5

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 5

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 8

Lipinski_Violations 2

XLogP3 0

XLogP 7.57

logP 9.9495

PSA 129.17

MR 191.771

ABS 0.56

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -419.18555

PM7_Total_Energy_ev -7881.64801

PM7_Electronic_Energy_ev -96570.64593

PM7_Dipole_Debye 45.32817

PM7_Point_Group C1

PM7_HOMO_Energy_ev -0.172

PM7_LUMO_Energy_ev 3.873

PM7_COSMO_Area_square_ang 583.12

PM7_COSMO_Volue_cubic_ang 934.96

PM7_Electron_Affinity_ev -3.873

PM7_Ionization_Energy_ev 0.172

PM7_Energy_Gap_ev 4.045

PM7_Global_Hardness_ev 2.0225

PM7_Global_Softness_ev 0.49443757725587145

PM7_Chemical_Potential_ev 1.8505

PM7_Electronigativity_ev -1.8505

PM7_Back_Donation_Energy_ev -0.505625

PM7_Electrophilicity_ev 0.8465637206427689

OPENEYE_Name [(2~{R})-2-[(7~{Z},10~{Z},13~{Z})-hexadeca-7,10,13-trienoyl]oxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] phosphate

SMILES C(=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])[O-])CC=CCC

Canonical_SMILES CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CCC)COP(=O)(O)O

InChI 1/C37H61O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,35H,3-4,9-10,15-16,20-21,23-34H2,1-2H3,(H2,40,41,42)/p-2/fC37H59O8P/q-2

InChI_3D 1S/C37H61O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,35H,3-4,9-10,15-16,20-21,23-34H2,1-2H3,(H2,40,41,42)/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t35-/m1/s1

AuxInfo 1/1/N:16,15,22,21,10,9,6,5,18,17,2,1,4,3,20,19,8,12,7,24,28,11,32,23,34,27,33,31,29,30,25,26,35,36,37,13,14,40,41,38,39,42,43,45,44,46/E:(40,41,42)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s5;s2s6;s3s7;s4s8;s9s15;s10s16;s11;s12;s13;s14;s23;s24;s25;s26;s27s30;s28;s29;s32s33;;;s35s36;;;d13;d14;;s13s35;s14s37;s36;s38s39d42s45;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;/rC:;-9.634,-14.366,0;-.5,-.866,0;-10.5,-13.866,0;-1,1.7321,0;-9.634,-16.366,0;-2.5,-.866,0;-10.5,-11.866,0;-.5,2.5981,0;-8.7679,-16.866,0;-3,-1.7321,0;-11.366,-11.366,0;-11.366,-3.366,0;-9,-1.7321,0;-1.5,4.3301,0;-8.7679,-18.866,0;-.5,.866,0;-9.634,-15.366,0;-1.5,-.866,0;-10.5,-12.866,0;-1,3.4641,0;-8.7679,-17.866,0;-4,-1.7321,0;-11.366,-10.366,0;-11.366,-4.366,0;-8,-1.7321,0;-5,-1.7321,0;-11.366,-9.366,0;-11.366,-5.366,0;-7,-1.7321,0;-6,-1.7321,0;-11.366,-8.366,0;-11.366,-6.366,0;-11.366,-7.366,0;-10.5,-1.866,0;-10.5,.134,0;-10.5,-.866,0;-10.5,3.134,0;-11.5,2.134,0;-12.2321,-2.866,0;-9.5,-2.5981,0;-9.5,2.134,0;-10.5,-2.866,0;-9.5,-.866,0;-10.5,1.134,0;-10.5,2.134,0;.5,0,0;-9.201,-14.116,0;-.25,-1.299,0;-10.933,-14.116,0;-1.5,1.7321,0;-10.067,-16.616,0;-2.75,-.433,0;-10.067,-11.616,0;0,2.5981,0;-8.3349,-16.616,0;-2.75,-2.1651,0;-11.799,-11.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-9.2679,-18.866,0;-8.2679,-18.866,0;-8.7679,-19.366,0;-.933,.616,0;-.067,1.116,0;-10.134,-15.366,0;-9.134,-15.366,0;-1.5,-.366,0;-1.5,-1.366,0;-10,-12.866,0;-11,-12.866,0;-1.433,3.2141,0;-.567,3.7141,0;-9.2679,-17.866,0;-8.2679,-17.866,0;-4,-1.2321,0;-4,-2.2321,0;-10.866,-10.366,0;-11.866,-10.366,0;-11.866,-4.366,0;-10.866,-4.366,0;-8,-2.2321,0;-8,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-10.866,-9.366,0;-11.866,-9.366,0;-11.866,-5.366,0;-10.866,-5.366,0;-7,-2.2321,0;-7,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-10.866,-8.366,0;-11.866,-8.366,0;-11.866,-6.366,0;-10.866,-6.366,0;-10.866,-7.366,0;-11.866,-7.366,0;-11,-1.866,0;-10,-1.866,0;-10,.134,0;-11,.134,0;-11,-.866,0;

Duplicates ChEBI191289

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191289.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191289.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191289.sdf

Formula	C₃₇H₅₉O₈P
MW	662.84
InChIKey	INZFHWSISOLQEQ-OEBVNNPCNA-L
Entry_Date	2023-11-01
Net_Charge	-2
Number_Atoms	107
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	106
Rotat_Bonds	34
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	8
HB_Donor	2
HB_Acceptor	5
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	5
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	8
Lipinski_Violations	2
XLogP3	0
XLogP	7.57
logP	9.9495
PSA	129.17
MR	191.771
ABS	0.56
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-419.18555
PM7_Total_Energy_ev	-7881.64801
PM7_Electronic_Energy_ev	-96570.64593
PM7_Dipole_Debye	45.32817
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-0.172
PM7_LUMO_Energy_ev	3.873
PM7_COSMO_Area_square_ang	583.12
PM7_COSMO_Volue_cubic_ang	934.96
PM7_Electron_Affinity_ev	-3.873
PM7_Ionization_Energy_ev	0.172
PM7_Energy_Gap_ev	4.045
PM7_Global_Hardness_ev	2.0225
PM7_Global_Softness_ev	0.49443757725587145
PM7_Chemical_Potential_ev	1.8505
PM7_Electronigativity_ev	-1.8505
PM7_Back_Donation_Energy_ev	-0.505625
PM7_Electrophilicity_ev	0.8465637206427689
OPENEYE_Name	[(2~{R})-2-[(7~{Z},10~{Z},13~{Z})-hexadeca-7,10,13-trienoyl]oxy-3-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-propyl] phosphate
SMILES	C(=CCC=CCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCC=CCC)COP(=O)([O-])[O-])CC=CCC
Canonical_SMILES	CC/C=CC/C=CC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCC/C=CC/C=CC/C=CCC)COP(=O)(O)O
InChI	1/C37H61O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,35H,3-4,9-10,15-16,20-21,23-34H2,1-2H3,(H2,40,41,42)/p-2/fC37H59O8P/q-2
InChI_3D	1S/C37H61O8P/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h5-8,11-14,17-19,22,35H,3-4,9-10,15-16,20-21,23-34H2,1-2H3,(H2,40,41,42)/b7-5-,8-6-,13-11-,14-12-,18-17-,22-19-/t35-/m1/s1
AuxInfo	1/1/N:16,15,22,21,10,9,6,5,18,17,2,1,4,3,20,19,8,12,7,24,28,11,32,23,34,27,33,31,29,30,25,26,35,36,37,13,14,40,41,38,39,42,43,45,44,46/E:(40,41,42)/F:m/E:m/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCO-O-OOOOOOPHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s5;s2s6;s3s7;s4s8;s9s15;s10s16;s11;s12;s13;s14;s23;s24;s25;s26;s27s30;s28;s29;s32s33;;;s35s36;;;d13;d14;;s13s35;s14s37;s36;s38s39d42s45;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;/rC:;-9.634,-14.366,0;-.5,-.866,0;-10.5,-13.866,0;-1,1.7321,0;-9.634,-16.366,0;-2.5,-.866,0;-10.5,-11.866,0;-.5,2.5981,0;-8.7679,-16.866,0;-3,-1.7321,0;-11.366,-11.366,0;-11.366,-3.366,0;-9,-1.7321,0;-1.5,4.3301,0;-8.7679,-18.866,0;-.5,.866,0;-9.634,-15.366,0;-1.5,-.866,0;-10.5,-12.866,0;-1,3.4641,0;-8.7679,-17.866,0;-4,-1.7321,0;-11.366,-10.366,0;-11.366,-4.366,0;-8,-1.7321,0;-5,-1.7321,0;-11.366,-9.366,0;-11.366,-5.366,0;-7,-1.7321,0;-6,-1.7321,0;-11.366,-8.366,0;-11.366,-6.366,0;-11.366,-7.366,0;-10.5,-1.866,0;-10.5,.134,0;-10.5,-.866,0;-10.5,3.134,0;-11.5,2.134,0;-12.2321,-2.866,0;-9.5,-2.5981,0;-9.5,2.134,0;-10.5,-2.866,0;-9.5,-.866,0;-10.5,1.134,0;-10.5,2.134,0;.5,0,0;-9.201,-14.116,0;-.25,-1.299,0;-10.933,-14.116,0;-1.5,1.7321,0;-10.067,-16.616,0;-2.75,-.433,0;-10.067,-11.616,0;0,2.5981,0;-8.3349,-16.616,0;-2.75,-2.1651,0;-11.799,-11.616,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.75,4.7631,0;-9.2679,-18.866,0;-8.2679,-18.866,0;-8.7679,-19.366,0;-.933,.616,0;-.067,1.116,0;-10.134,-15.366,0;-9.134,-15.366,0;-1.5,-.366,0;-1.5,-1.366,0;-10,-12.866,0;-11,-12.866,0;-1.433,3.2141,0;-.567,3.7141,0;-9.2679,-17.866,0;-8.2679,-17.866,0;-4,-1.2321,0;-4,-2.2321,0;-10.866,-10.366,0;-11.866,-10.366,0;-11.866,-4.366,0;-10.866,-4.366,0;-8,-2.2321,0;-8,-1.2321,0;-5,-1.2321,0;-5,-2.2321,0;-10.866,-9.366,0;-11.866,-9.366,0;-11.866,-5.366,0;-10.866,-5.366,0;-7,-2.2321,0;-7,-1.2321,0;-6,-1.2321,0;-6,-2.2321,0;-10.866,-8.366,0;-11.866,-8.366,0;-11.866,-6.366,0;-10.866,-6.366,0;-10.866,-7.366,0;-11.866,-7.366,0;-11,-1.866,0;-10,-1.866,0;-10,.134,0;-11,.134,0;-11,-.866,0;
Duplicates	ChEBI191289
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191289.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191289.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191289.sdf