CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189614 (103811)

Formula C₄₄H₈₂O₆

MW 707.13

InChIKey MNZDSCZCAQNZCM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 132

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 131

Rotat_Bonds 42

Unbranched_Chain 14

Chiral_Centers 1

ONatoms 6

HB_Donor 0

HB_Acceptor 3

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 2

XLogP3 0

XLogP 15.95

logP 13.4738

PSA 78.9

MR 217.003

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -437.61749

PM7_Total_Energy_ev -8287.97744

PM7_Electronic_Energy_ev -110851.25709

PM7_Dipole_Debye 3.73988

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.358

PM7_LUMO_Energy_ev 0.906

PM7_COSMO_Area_square_ang 756.34

PM7_COSMO_Volue_cubic_ang 1043.5

PM7_Electron_Affinity_ev -0.906

PM7_Ionization_Energy_ev 9.358

PM7_Energy_Gap_ev 10.264

PM7_Global_Hardness_ev 5.132

PM7_Global_Softness_ev 0.19485580670303976

PM7_Chemical_Potential_ev -4.226

PM7_Electronigativity_ev 4.226

PM7_Back_Donation_Energy_ev -1.283

PM7_Electrophilicity_ev 1.7399723304754482

OPENEYE_Name [(2~{R})-2,3-di(tridecanoyloxy)propyl] (~{Z})-pentadec-9-enoate

SMILES C(=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC)CCCCC

Canonical_SMILES CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCC/C=CCCCCC

InChI 1/C44H82O6/c1-4-7-10-13-16-19-22-23-26-28-31-34-37-43(46)49-40-41(50-44(47)38-35-32-29-25-21-18-15-12-9-6-3)39-48-42(45)36-33-30-27-24-20-17-14-11-8-5-2/h16,19,41H,4-15,17-18,20-40H2,1-3H3

InChI_3D 1S/C44H82O6/c1-4-7-10-13-16-19-22-23-26-28-31-34-37-43(46)49-40-41(50-44(47)38-35-32-29-25-21-18-15-12-9-6-3)39-48-42(45)36-33-30-27-24-20-17-14-11-8-5-2/h16,19,41H,4-15,17-18,20-40H2,1-3H3/b19-16-/t41-/m1/s1

AuxInfo 1/0/N:6,7,8,14,15,16,22,23,24,17,29,30,9,34,35,1,38,39,2,40,41,10,18,36,37,25,32,31,33,27,26,28,20,19,21,12,11,13,43,42,44,4,3,5,46,45,47,49,48,50/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15;s16;s18;s19;s20;s21;s23;s24;s25s26;s27;s28;s29;s30;s32;s33;s34;s35;s36s38;s37s39;;;s42s43;d3;d4;d5;s3s42;s4s43;s5s44;s1;s2;s6;s6;s6;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;/rC:;-.5,-.866,0;-8.5,-.866,0;-13.5,-2.5981,0;-10.134,-3.2321,0;-2.5,4.3301,0;-25.5,-2.5981,0;-10.134,-15.2321,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-14.5,-2.5981,0;-10.134,-4.2321,0;-2,3.4641,0;-24.5,-2.5981,0;-10.134,-14.2321,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-15.5,-2.5981,0;-10.134,-5.2321,0;-1.5,2.5981,0;-23.5,-2.5981,0;-10.134,-13.2321,0;-3.5,-.866,0;-5.5,-.866,0;-16.5,-2.5981,0;-10.134,-6.2321,0;-22.5,-2.5981,0;-10.134,-12.2321,0;-4.5,-.866,0;-17.5,-2.5981,0;-10.134,-7.2321,0;-21.5,-2.5981,0;-10.134,-11.2321,0;-18.5,-2.5981,0;-10.134,-8.2321,0;-20.5,-2.5981,0;-10.134,-10.2321,0;-19.5,-2.5981,0;-10.134,-9.2321,0;-10,-1.7321,0;-12,-1.7321,0;-11,-1.7321,0;-9,0,0;-13,-3.4641,0;-9.2679,-2.7321,0;-9,-1.7321,0;-13,-1.7321,0;-11,-2.7321,0;.5,0,0;-.25,-1.299,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-25.5,-3.0981,0;-25.5,-2.0981,0;-26,-2.5981,0;-9.634,-15.2321,0;-10.634,-15.2321,0;-10.134,-15.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-14.5,-3.0981,0;-14.5,-2.0981,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;-24.5,-2.0981,0;-24.5,-3.0981,0;-10.634,-14.2321,0;-9.634,-14.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-15.5,-3.0981,0;-15.5,-2.0981,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-23.5,-2.0981,0;-23.5,-3.0981,0;-10.634,-13.2321,0;-9.634,-13.2321,0;-3.5,-.366,0;-3.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-16.5,-3.0981,0;-16.5,-2.0981,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-22.5,-2.0981,0;-22.5,-3.0981,0;-10.634,-12.2321,0;-9.634,-12.2321,0;-4.5,-.366,0;-4.5,-1.366,0;-17.5,-3.0981,0;-17.5,-2.0981,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-21.5,-2.0981,0;-21.5,-3.0981,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-9.634,-8.2321,0;-10.634,-8.2321,0;-20.5,-2.0981,0;-20.5,-3.0981,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-9.634,-9.2321,0;-10.634,-9.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;

Duplicates ChEBI189614

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189614.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189614.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189614.sdf

Formula	C₄₄H₈₂O₆
MW	707.13
InChIKey	MNZDSCZCAQNZCM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	132
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	131
Rotat_Bonds	42
Unbranched_Chain	14
Chiral_Centers	1
ONatoms	6
HB_Donor	0
HB_Acceptor	3
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	2
XLogP3	0
XLogP	15.95
logP	13.4738
PSA	78.9
MR	217.003
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-437.61749
PM7_Total_Energy_ev	-8287.97744
PM7_Electronic_Energy_ev	-110851.25709
PM7_Dipole_Debye	3.73988
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.358
PM7_LUMO_Energy_ev	0.906
PM7_COSMO_Area_square_ang	756.34
PM7_COSMO_Volue_cubic_ang	1043.5
PM7_Electron_Affinity_ev	-0.906
PM7_Ionization_Energy_ev	9.358
PM7_Energy_Gap_ev	10.264
PM7_Global_Hardness_ev	5.132
PM7_Global_Softness_ev	0.19485580670303976
PM7_Chemical_Potential_ev	-4.226
PM7_Electronigativity_ev	4.226
PM7_Back_Donation_Energy_ev	-1.283
PM7_Electrophilicity_ev	1.7399723304754482
OPENEYE_Name	[(2~{R})-2,3-di(tridecanoyloxy)propyl] (~{Z})-pentadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCC)OC(=O)CCCCCCCCCCCC)CCCCC
Canonical_SMILES	CCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCC/C=CCCCCC
InChI	1/C44H82O6/c1-4-7-10-13-16-19-22-23-26-28-31-34-37-43(46)49-40-41(50-44(47)38-35-32-29-25-21-18-15-12-9-6-3)39-48-42(45)36-33-30-27-24-20-17-14-11-8-5-2/h16,19,41H,4-15,17-18,20-40H2,1-3H3
InChI_3D	1S/C44H82O6/c1-4-7-10-13-16-19-22-23-26-28-31-34-37-43(46)49-40-41(50-44(47)38-35-32-29-25-21-18-15-12-9-6-3)39-48-42(45)36-33-30-27-24-20-17-14-11-8-5-2/h16,19,41H,4-15,17-18,20-40H2,1-3H3/b19-16-/t41-/m1/s1
AuxInfo	1/0/N:6,7,8,14,15,16,22,23,24,17,29,30,9,34,35,1,38,39,2,40,41,10,18,36,37,25,32,31,33,27,26,28,20,19,21,12,11,13,43,42,44,4,3,5,46,45,47,49,48,50/rA:132cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15;s16;s18;s19;s20;s21;s23;s24;s25s26;s27;s28;s29;s30;s32;s33;s34;s35;s36s38;s37s39;;;s42s43;d3;d4;d5;s3s42;s4s43;s5s44;s1;s2;s6;s6;s6;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;/rC:;-.5,-.866,0;-8.5,-.866,0;-13.5,-2.5981,0;-10.134,-3.2321,0;-2.5,4.3301,0;-25.5,-2.5981,0;-10.134,-15.2321,0;-.5,.866,0;-1.5,-.866,0;-7.5,-.866,0;-14.5,-2.5981,0;-10.134,-4.2321,0;-2,3.4641,0;-24.5,-2.5981,0;-10.134,-14.2321,0;-1,1.7321,0;-2.5,-.866,0;-6.5,-.866,0;-15.5,-2.5981,0;-10.134,-5.2321,0;-1.5,2.5981,0;-23.5,-2.5981,0;-10.134,-13.2321,0;-3.5,-.866,0;-5.5,-.866,0;-16.5,-2.5981,0;-10.134,-6.2321,0;-22.5,-2.5981,0;-10.134,-12.2321,0;-4.5,-.866,0;-17.5,-2.5981,0;-10.134,-7.2321,0;-21.5,-2.5981,0;-10.134,-11.2321,0;-18.5,-2.5981,0;-10.134,-8.2321,0;-20.5,-2.5981,0;-10.134,-10.2321,0;-19.5,-2.5981,0;-10.134,-9.2321,0;-10,-1.7321,0;-12,-1.7321,0;-11,-1.7321,0;-9,0,0;-13,-3.4641,0;-9.2679,-2.7321,0;-9,-1.7321,0;-13,-1.7321,0;-11,-2.7321,0;.5,0,0;-.25,-1.299,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;-25.5,-3.0981,0;-25.5,-2.0981,0;-26,-2.5981,0;-9.634,-15.2321,0;-10.634,-15.2321,0;-10.134,-15.7321,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-7.5,-1.366,0;-7.5,-.366,0;-14.5,-3.0981,0;-14.5,-2.0981,0;-9.634,-4.2321,0;-10.634,-4.2321,0;-1.567,3.7141,0;-2.433,3.2141,0;-24.5,-2.0981,0;-24.5,-3.0981,0;-10.634,-14.2321,0;-9.634,-14.2321,0;-1.433,1.4821,0;-.567,1.9821,0;-2.5,-.366,0;-2.5,-1.366,0;-6.5,-1.366,0;-6.5,-.366,0;-15.5,-3.0981,0;-15.5,-2.0981,0;-9.634,-5.2321,0;-10.634,-5.2321,0;-1.067,2.8481,0;-1.933,2.3481,0;-23.5,-2.0981,0;-23.5,-3.0981,0;-10.634,-13.2321,0;-9.634,-13.2321,0;-3.5,-.366,0;-3.5,-1.366,0;-5.5,-1.366,0;-5.5,-.366,0;-16.5,-3.0981,0;-16.5,-2.0981,0;-9.634,-6.2321,0;-10.634,-6.2321,0;-22.5,-2.0981,0;-22.5,-3.0981,0;-10.634,-12.2321,0;-9.634,-12.2321,0;-4.5,-.366,0;-4.5,-1.366,0;-17.5,-3.0981,0;-17.5,-2.0981,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-21.5,-2.0981,0;-21.5,-3.0981,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-9.634,-8.2321,0;-10.634,-8.2321,0;-20.5,-2.0981,0;-20.5,-3.0981,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-9.634,-9.2321,0;-10.634,-9.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;
Duplicates	ChEBI189614
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189614.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189614.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189614.sdf