CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191328 (105166)

Formula C₄₅H₈₄O₅

MW 705.16

InChIKey ZSQAOKSZFDYOAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 133

Rotat_Bonds 43

Unbranched_Chain 23

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 15.81

logP 13.8493

PSA 72.83

MR 221.213

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -383.91082

PM7_Total_Energy_ev -8141.55558

PM7_Electronic_Energy_ev -114358.45642

PM7_Dipole_Debye 2.30079

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.496

PM7_LUMO_Energy_ev 0.977

PM7_COSMO_Area_square_ang 674.34

PM7_COSMO_Volue_cubic_ang 1129.78

PM7_Electron_Affinity_ev -0.977

PM7_Ionization_Energy_ev 9.496

PM7_Energy_Gap_ev 10.473

PM7_Global_Hardness_ev 5.2365

PM7_Global_Softness_ev 0.19096724911677648

PM7_Chemical_Potential_ev -4.2595

PM7_Electronigativity_ev 4.2595

PM7_Back_Donation_Energy_ev -1.309125

PM7_Electrophilicity_ev 1.7323918886660938

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-octadec-11-enoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate

SMILES C(=CCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)CCCCCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=CCCCCCC)CO

InChI 1/C45H84O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h14,16-17,19,43,46H,3-13,15,18,20-42H2,1-2H3

InChI_3D 1S/C45H84O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h14,16-17,19,43,46H,3-13,15,18,20-42H2,1-2H3/b16-14-,19-17-/t43-/m0/s1

AuxInfo 1/0/N:8,7,16,15,24,23,31,25,32,17,26,9,18,1,11,2,3,10,4,12,20,28,34,38,19,40,27,42,33,41,37,39,35,36,29,30,21,22,13,14,43,44,45,5,6,48,46,47,49,50/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s11;s10;s12;s13;s14;s15;s16;s17s23;s18;s19;s20;s21;s22;s24;s26s31;s27;s28;s29;s30;s33s35;s34;s36;s38;s39;s40s41;;;s43s44;d5;d6;s43;s5s44;s6s45;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;/rC:;-.5,-.866,0;-13,-16,0;-13.866,-15.5,0;-10.5,-.866,0;-13.866,-1.5,0;-3,5.1962,0;-13,-24,0;-.5,.866,0;-1.5,-.866,0;-13,-17,0;-13.866,-14.5,0;-9.5,-.866,0;-13.866,-2.5,0;-2.5,4.3301,0;-13,-23,0;-1,1.7321,0;-13,-18,0;-2.5,-.866,0;-13.866,-13.5,0;-8.5,-.866,0;-13.866,-3.5,0;-2,3.4641,0;-13,-22,0;-1.5,2.5981,0;-13,-19,0;-3.5,-.866,0;-13.866,-12.5,0;-7.5,-.866,0;-13.866,-4.5,0;-13,-21,0;-13,-20,0;-4.5,-.866,0;-13.866,-11.5,0;-6.5,-.866,0;-13.866,-5.5,0;-5.5,-.866,0;-13.866,-10.5,0;-13.866,-6.5,0;-13.866,-9.5,0;-13.866,-7.5,0;-13.866,-8.5,0;-14,0,0;-12,0,0;-13,0,0;-11,-1.7321,0;-14.732,-1,0;-15,0,0;-11,0,0;-13,-1,0;.5,0,0;-.25,-1.299,0;-12.567,-15.75,0;-14.299,-15.75,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-13.5,-24,0;-12.5,-24,0;-13,-24.5,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.5,-17,0;-12.5,-17,0;-13.366,-14.5,0;-14.366,-14.5,0;-9.5,-1.366,0;-9.5,-.366,0;-14.366,-2.5,0;-13.366,-2.5,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.5,-23,0;-13.5,-23,0;-.567,1.9821,0;-1.433,1.4821,0;-13.5,-18,0;-12.5,-18,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-13.5,0;-14.366,-13.5,0;-8.5,-1.366,0;-8.5,-.366,0;-14.366,-3.5,0;-13.366,-3.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.5,-22,0;-13.5,-22,0;-1.067,2.8481,0;-1.933,2.3481,0;-13.5,-19,0;-12.5,-19,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-12.5,0;-14.366,-12.5,0;-7.5,-1.366,0;-7.5,-.366,0;-14.366,-4.5,0;-13.366,-4.5,0;-12.5,-21,0;-13.5,-21,0;-13.5,-20,0;-12.5,-20,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-11.5,0;-14.366,-11.5,0;-6.5,-1.366,0;-6.5,-.366,0;-14.366,-5.5,0;-13.366,-5.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-10.5,0;-14.366,-10.5,0;-14.366,-6.5,0;-13.366,-6.5,0;-13.366,-9.5,0;-14.366,-9.5,0;-14.366,-7.5,0;-13.366,-7.5,0;-13.366,-8.5,0;-14.366,-8.5,0;-14,.5,0;-14,-.5,0;-12,-.5,0;-12,.5,0;-13,.5,0;-15.25,.433,0;

Duplicates ChEBI191328

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191328.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191328.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191328.sdf

Formula	C₄₅H₈₄O₅
MW	705.16
InChIKey	ZSQAOKSZFDYOAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	133
Rotat_Bonds	43
Unbranched_Chain	23
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	15.81
logP	13.8493
PSA	72.83
MR	221.213
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-383.91082
PM7_Total_Energy_ev	-8141.55558
PM7_Electronic_Energy_ev	-114358.45642
PM7_Dipole_Debye	2.30079
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.496
PM7_LUMO_Energy_ev	0.977
PM7_COSMO_Area_square_ang	674.34
PM7_COSMO_Volue_cubic_ang	1129.78
PM7_Electron_Affinity_ev	-0.977
PM7_Ionization_Energy_ev	9.496
PM7_Energy_Gap_ev	10.473
PM7_Global_Hardness_ev	5.2365
PM7_Global_Softness_ev	0.19096724911677648
PM7_Chemical_Potential_ev	-4.2595
PM7_Electronigativity_ev	4.2595
PM7_Back_Donation_Energy_ev	-1.309125
PM7_Electrophilicity_ev	1.7323918886660938
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-[(~{Z})-octadec-11-enoyl]oxy-ethyl] (~{Z})-tetracos-15-enoate
SMILES	C(=CCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC)CCCCCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC/C=CCCCCCC)CO
InChI	1/C45H84O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h14,16-17,19,43,46H,3-13,15,18,20-42H2,1-2H3
InChI_3D	1S/C45H84O5/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-38-40-45(48)50-43(41-46)42-49-44(47)39-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h14,16-17,19,43,46H,3-13,15,18,20-42H2,1-2H3/b16-14-,19-17-/t43-/m0/s1
AuxInfo	1/0/N:8,7,16,15,24,23,31,25,32,17,26,9,18,1,11,2,3,10,4,12,20,28,34,38,19,40,27,42,33,41,37,39,35,36,29,30,21,22,13,14,43,44,45,5,6,48,46,47,49,50/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s11;s10;s12;s13;s14;s15;s16;s17s23;s18;s19;s20;s21;s22;s24;s26s31;s27;s28;s29;s30;s33s35;s34;s36;s38;s39;s40s41;;;s43s44;d5;d6;s43;s5s44;s6s45;s1;s2;s3;s4;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;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;s38;s39;s39;s40;s40;s41;s41;s42;s42;s43;s43;s44;s44;s45;s48;/rC:;-.5,-.866,0;-13,-16,0;-13.866,-15.5,0;-10.5,-.866,0;-13.866,-1.5,0;-3,5.1962,0;-13,-24,0;-.5,.866,0;-1.5,-.866,0;-13,-17,0;-13.866,-14.5,0;-9.5,-.866,0;-13.866,-2.5,0;-2.5,4.3301,0;-13,-23,0;-1,1.7321,0;-13,-18,0;-2.5,-.866,0;-13.866,-13.5,0;-8.5,-.866,0;-13.866,-3.5,0;-2,3.4641,0;-13,-22,0;-1.5,2.5981,0;-13,-19,0;-3.5,-.866,0;-13.866,-12.5,0;-7.5,-.866,0;-13.866,-4.5,0;-13,-21,0;-13,-20,0;-4.5,-.866,0;-13.866,-11.5,0;-6.5,-.866,0;-13.866,-5.5,0;-5.5,-.866,0;-13.866,-10.5,0;-13.866,-6.5,0;-13.866,-9.5,0;-13.866,-7.5,0;-13.866,-8.5,0;-14,0,0;-12,0,0;-13,0,0;-11,-1.7321,0;-14.732,-1,0;-15,0,0;-11,0,0;-13,-1,0;.5,0,0;-.25,-1.299,0;-12.567,-15.75,0;-14.299,-15.75,0;-2.567,5.4462,0;-3.433,4.9462,0;-3.25,5.6292,0;-13.5,-24,0;-12.5,-24,0;-13,-24.5,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-13.5,-17,0;-12.5,-17,0;-13.366,-14.5,0;-14.366,-14.5,0;-9.5,-1.366,0;-9.5,-.366,0;-14.366,-2.5,0;-13.366,-2.5,0;-2.933,4.0801,0;-2.067,4.5801,0;-12.5,-23,0;-13.5,-23,0;-.567,1.9821,0;-1.433,1.4821,0;-13.5,-18,0;-12.5,-18,0;-2.5,-.366,0;-2.5,-1.366,0;-13.366,-13.5,0;-14.366,-13.5,0;-8.5,-1.366,0;-8.5,-.366,0;-14.366,-3.5,0;-13.366,-3.5,0;-2.433,3.2141,0;-1.567,3.7141,0;-12.5,-22,0;-13.5,-22,0;-1.067,2.8481,0;-1.933,2.3481,0;-13.5,-19,0;-12.5,-19,0;-3.5,-.366,0;-3.5,-1.366,0;-13.366,-12.5,0;-14.366,-12.5,0;-7.5,-1.366,0;-7.5,-.366,0;-14.366,-4.5,0;-13.366,-4.5,0;-12.5,-21,0;-13.5,-21,0;-13.5,-20,0;-12.5,-20,0;-4.5,-.366,0;-4.5,-1.366,0;-13.366,-11.5,0;-14.366,-11.5,0;-6.5,-1.366,0;-6.5,-.366,0;-14.366,-5.5,0;-13.366,-5.5,0;-5.5,-.366,0;-5.5,-1.366,0;-13.366,-10.5,0;-14.366,-10.5,0;-14.366,-6.5,0;-13.366,-6.5,0;-13.366,-9.5,0;-14.366,-9.5,0;-14.366,-7.5,0;-13.366,-7.5,0;-13.366,-8.5,0;-14.366,-8.5,0;-14,.5,0;-14,-.5,0;-12,-.5,0;-12,.5,0;-13,.5,0;-15.25,.433,0;
Duplicates	ChEBI191328
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191328.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191328.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191328.sdf