CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180712 (96502)

Formula C₄₅H₈₂O₆

MW 719.14

InChIKey HKBRNPMKKXITTF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 133

Number_Heavy_Atoms 51

Number_Rings 0

Number_Bonds 132

Rotat_Bonds 42

Unbranched_Chain 13

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 15.39

logP 13.6399

PSA 78.9

MR 221.336

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -421.37535

PM7_Total_Energy_ev -8410.28891

PM7_Electronic_Energy_ev -112132.96991

PM7_Dipole_Debye 2.22318

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.62

PM7_LUMO_Energy_ev 0.955

PM7_COSMO_Area_square_ang 744.57

PM7_COSMO_Volue_cubic_ang 1110.3

PM7_Electron_Affinity_ev -0.955

PM7_Ionization_Energy_ev 9.62

PM7_Energy_Gap_ev 10.575

PM7_Global_Hardness_ev 5.2875

PM7_Global_Softness_ev 0.18912529550827423

PM7_Chemical_Potential_ev -4.3325

PM7_Electronigativity_ev 4.3325

PM7_Back_Donation_Energy_ev -1.321875

PM7_Electrophilicity_ev 1.774993498817967

OPENEYE_Name [(2~{R})-2,3-bis[[(~{Z})-tetradec-9-enoyl]oxy]propyl] tetradecanoate

SMILES C(=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCC)CCCC

Canonical_SMILES CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)COC(=O)CCCCCCC/C=CCCCC

InChI 1/C45H82O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h13,15-16,18,42H,4-12,14,17,19-41H2,1-3H3

InChI_3D 1S/C45H82O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h13,15-16,18,42H,4-12,14,17,19-41H2,1-3H3/b16-13-,18-15-/t42-/m0/s1

AuxInfo 1/0/N:8,10,9,18,20,19,21,28,22,11,34,12,1,38,2,3,40,4,13,42,14,23,41,24,29,39,30,35,37,36,31,32,33,25,26,27,15,16,17,43,44,45,5,6,7,46,47,48,49,50,51/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s18;s12s19;s13;s14;s15;s16;s17;s20;s23;s24;s25;s26;s27;s28;s29s31;s30s33;s32;s34;s37;s38;s39;s40s41;;;s43s44;d5;d6;d7;s5s43;s6s44;s7s45;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;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;/rC:;-11,-11.7321,0;-.5,-.866,0;-10.134,-11.2321,0;-8.5,-.866,0;-13.5,-2.5981,0;-10.134,-3.2321,0;-2,3.4641,0;-11,-15.7321,0;-26.5,-2.5981,0;-.5,.866,0;-11,-12.7321,0;-1.5,-.866,0;-10.134,-10.2321,0;-7.5,-.866,0;-14.5,-2.5981,0;-10.134,-4.2321,0;-1.5,2.5981,0;-11,-14.7321,0;-25.5,-2.5981,0;-1,1.7321,0;-11,-13.7321,0;-2.5,-.866,0;-10.134,-9.2321,0;-6.5,-.866,0;-15.5,-2.5981,0;-10.134,-5.2321,0;-24.5,-2.5981,0;-3.5,-.866,0;-10.134,-8.2321,0;-5.5,-.866,0;-16.5,-2.5981,0;-10.134,-6.2321,0;-23.5,-2.5981,0;-4.5,-.866,0;-10.134,-7.2321,0;-17.5,-2.5981,0;-22.5,-2.5981,0;-18.5,-2.5981,0;-21.5,-2.5981,0;-19.5,-2.5981,0;-20.5,-2.5981,0;-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;-11.433,-11.4821,0;-.25,-1.299,0;-9.701,-11.4821,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-10.5,-15.7321,0;-11.5,-15.7321,0;-11,-16.2321,0;-26.5,-3.0981,0;-26.5,-2.0981,0;-27,-2.5981,0;-.067,1.116,0;-.933,.616,0;-10.5,-12.7321,0;-11.5,-12.7321,0;-1.5,-.366,0;-1.5,-1.366,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-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;-1.933,2.3481,0;-1.067,2.8481,0;-11.5,-14.7321,0;-10.5,-14.7321,0;-25.5,-2.0981,0;-25.5,-3.0981,0;-.567,1.9821,0;-1.433,1.4821,0;-10.5,-13.7321,0;-11.5,-13.7321,0;-2.5,-.366,0;-2.5,-1.366,0;-10.634,-9.2321,0;-9.634,-9.2321,0;-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;-24.5,-2.0981,0;-24.5,-3.0981,0;-3.5,-.366,0;-3.5,-1.366,0;-10.634,-8.2321,0;-9.634,-8.2321,0;-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;-23.5,-2.0981,0;-23.5,-3.0981,0;-4.5,-.366,0;-4.5,-1.366,0;-10.634,-7.2321,0;-9.634,-7.2321,0;-17.5,-3.0981,0;-17.5,-2.0981,0;-22.5,-2.0981,0;-22.5,-3.0981,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-21.5,-2.0981,0;-21.5,-3.0981,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-20.5,-2.0981,0;-20.5,-3.0981,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;

Duplicates ChEBI180712

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180712.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180712.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180712.sdf

Formula	C₄₅H₈₂O₆
MW	719.14
InChIKey	HKBRNPMKKXITTF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	133
Number_Heavy_Atoms	51
Number_Rings	0
Number_Bonds	132
Rotat_Bonds	42
Unbranched_Chain	13
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	15.39
logP	13.6399
PSA	78.9
MR	221.336
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-421.37535
PM7_Total_Energy_ev	-8410.28891
PM7_Electronic_Energy_ev	-112132.96991
PM7_Dipole_Debye	2.22318
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.62
PM7_LUMO_Energy_ev	0.955
PM7_COSMO_Area_square_ang	744.57
PM7_COSMO_Volue_cubic_ang	1110.3
PM7_Electron_Affinity_ev	-0.955
PM7_Ionization_Energy_ev	9.62
PM7_Energy_Gap_ev	10.575
PM7_Global_Hardness_ev	5.2875
PM7_Global_Softness_ev	0.18912529550827423
PM7_Chemical_Potential_ev	-4.3325
PM7_Electronigativity_ev	4.3325
PM7_Back_Donation_Energy_ev	-1.321875
PM7_Electrophilicity_ev	1.774993498817967
OPENEYE_Name	[(2~{R})-2,3-bis[[(~{Z})-tetradec-9-enoyl]oxy]propyl] tetradecanoate
SMILES	C(=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCC)CCCC
Canonical_SMILES	CCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CCCCC)COC(=O)CCCCCCC/C=CCCCC
InChI	1/C45H82O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h13,15-16,18,42H,4-12,14,17,19-41H2,1-3H3
InChI_3D	1S/C45H82O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h13,15-16,18,42H,4-12,14,17,19-41H2,1-3H3/b16-13-,18-15-/t42-/m0/s1
AuxInfo	1/0/N:8,10,9,18,20,19,21,28,22,11,34,12,1,38,2,3,40,4,13,42,14,23,41,24,29,39,30,35,37,36,31,32,33,25,26,27,15,16,17,43,44,45,5,6,7,46,47,48,49,50,51/rA:133cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s18;s12s19;s13;s14;s15;s16;s17;s20;s23;s24;s25;s26;s27;s28;s29s31;s30s33;s32;s34;s37;s38;s39;s40s41;;;s43s44;d5;d6;d7;s5s43;s6s44;s7s45;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;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;/rC:;-11,-11.7321,0;-.5,-.866,0;-10.134,-11.2321,0;-8.5,-.866,0;-13.5,-2.5981,0;-10.134,-3.2321,0;-2,3.4641,0;-11,-15.7321,0;-26.5,-2.5981,0;-.5,.866,0;-11,-12.7321,0;-1.5,-.866,0;-10.134,-10.2321,0;-7.5,-.866,0;-14.5,-2.5981,0;-10.134,-4.2321,0;-1.5,2.5981,0;-11,-14.7321,0;-25.5,-2.5981,0;-1,1.7321,0;-11,-13.7321,0;-2.5,-.866,0;-10.134,-9.2321,0;-6.5,-.866,0;-15.5,-2.5981,0;-10.134,-5.2321,0;-24.5,-2.5981,0;-3.5,-.866,0;-10.134,-8.2321,0;-5.5,-.866,0;-16.5,-2.5981,0;-10.134,-6.2321,0;-23.5,-2.5981,0;-4.5,-.866,0;-10.134,-7.2321,0;-17.5,-2.5981,0;-22.5,-2.5981,0;-18.5,-2.5981,0;-21.5,-2.5981,0;-19.5,-2.5981,0;-20.5,-2.5981,0;-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;-11.433,-11.4821,0;-.25,-1.299,0;-9.701,-11.4821,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-10.5,-15.7321,0;-11.5,-15.7321,0;-11,-16.2321,0;-26.5,-3.0981,0;-26.5,-2.0981,0;-27,-2.5981,0;-.067,1.116,0;-.933,.616,0;-10.5,-12.7321,0;-11.5,-12.7321,0;-1.5,-.366,0;-1.5,-1.366,0;-10.634,-10.2321,0;-9.634,-10.2321,0;-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;-1.933,2.3481,0;-1.067,2.8481,0;-11.5,-14.7321,0;-10.5,-14.7321,0;-25.5,-2.0981,0;-25.5,-3.0981,0;-.567,1.9821,0;-1.433,1.4821,0;-10.5,-13.7321,0;-11.5,-13.7321,0;-2.5,-.366,0;-2.5,-1.366,0;-10.634,-9.2321,0;-9.634,-9.2321,0;-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;-24.5,-2.0981,0;-24.5,-3.0981,0;-3.5,-.366,0;-3.5,-1.366,0;-10.634,-8.2321,0;-9.634,-8.2321,0;-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;-23.5,-2.0981,0;-23.5,-3.0981,0;-4.5,-.366,0;-4.5,-1.366,0;-10.634,-7.2321,0;-9.634,-7.2321,0;-17.5,-3.0981,0;-17.5,-2.0981,0;-22.5,-2.0981,0;-22.5,-3.0981,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-21.5,-2.0981,0;-21.5,-3.0981,0;-19.5,-3.0981,0;-19.5,-2.0981,0;-20.5,-2.0981,0;-20.5,-3.0981,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;
Duplicates	ChEBI180712
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180712.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180712.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180500-0000180749/ChEBI180712.sdf