CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189613 (103810)

Formula C₄₃H₇₈O₆

MW 691.09

InChIKey IZVPYIPQSLAKKL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 127

Number_Heavy_Atoms 49

Number_Rings 0

Number_Bonds 126

Rotat_Bonds 40

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 14.4

logP 12.8597

PSA 78.9

MR 211.722

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -405.89758

PM7_Total_Energy_ev -8110.22103

PM7_Electronic_Energy_ev -105214.72822

PM7_Dipole_Debye 3.47238

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.613

PM7_LUMO_Energy_ev 0.833

PM7_COSMO_Area_square_ang 729.35

PM7_COSMO_Volue_cubic_ang 1033.99

PM7_Electron_Affinity_ev -0.833

PM7_Ionization_Energy_ev 9.613

PM7_Energy_Gap_ev 10.446

PM7_Global_Hardness_ev 5.223

PM7_Global_Softness_ev 0.19146084625694046

PM7_Chemical_Potential_ev -4.39

PM7_Electronigativity_ev 4.39

PM7_Back_Donation_Energy_ev -1.30575

PM7_Electrophilicity_ev 1.844926287574191

OPENEYE_Name [(2~{R})-3-dodecanoyloxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (~{Z})-tetradec-9-enoate

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

Canonical_SMILES CCCC/C=C/CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CCCCC)COC(=O)CCCCCCCCCCC

InChI 1/C43H78O6/c1-4-7-10-13-16-19-21-24-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-26-23-18-15-12-9-6-3)49-43(46)37-34-31-28-25-22-20-17-14-11-8-5-2/h13-14,16-17,40H,4-12,15,18-39H2,1-3H3

InChI_3D 1S/C43H78O6/c1-4-7-10-13-16-19-21-24-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-26-23-18-15-12-9-6-3)49-43(46)37-34-31-28-25-22-20-17-14-11-8-5-2/h13-14,16-17,40H,4-12,15,18-39H2,1-3H3/b16-13-,17-14-/t40-/m1/s1

AuxInfo 1/0/N:8,9,10,18,19,20,21,22,28,11,12,34,1,2,38,3,4,40,13,14,23,24,39,29,30,37,35,36,32,31,33,26,25,27,16,15,17,42,41,43,6,5,7,45,44,46,48,47,49/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38s39;;;s41s42;d5;d6;d7;s5s41;s6s42;s7s43;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;/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;-24.5,-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;-23.5,-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;-22.5,-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;-21.5,-2.5981,0;-4.5,-.866,0;-10.134,-7.2321,0;-17.5,-2.5981,0;-20.5,-2.5981,0;-18.5,-2.5981,0;-19.5,-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;-24.5,-3.0981,0;-24.5,-2.0981,0;-25,-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;-23.5,-2.0981,0;-23.5,-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;-22.5,-2.0981,0;-22.5,-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;-21.5,-2.0981,0;-21.5,-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;-20.5,-2.0981,0;-20.5,-3.0981,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-19.5,-2.0981,0;-19.5,-3.0981,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;

Duplicates ChEBI189613

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189613.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189613.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189613.sdf

Formula	C₄₃H₇₈O₆
MW	691.09
InChIKey	IZVPYIPQSLAKKL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	127
Number_Heavy_Atoms	49
Number_Rings	0
Number_Bonds	126
Rotat_Bonds	40
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	14.4
logP	12.8597
PSA	78.9
MR	211.722
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-405.89758
PM7_Total_Energy_ev	-8110.22103
PM7_Electronic_Energy_ev	-105214.72822
PM7_Dipole_Debye	3.47238
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.613
PM7_LUMO_Energy_ev	0.833
PM7_COSMO_Area_square_ang	729.35
PM7_COSMO_Volue_cubic_ang	1033.99
PM7_Electron_Affinity_ev	-0.833
PM7_Ionization_Energy_ev	9.613
PM7_Energy_Gap_ev	10.446
PM7_Global_Hardness_ev	5.223
PM7_Global_Softness_ev	0.19146084625694046
PM7_Chemical_Potential_ev	-4.39
PM7_Electronigativity_ev	4.39
PM7_Back_Donation_Energy_ev	-1.30575
PM7_Electrophilicity_ev	1.844926287574191
OPENEYE_Name	[(2~{R})-3-dodecanoyloxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (~{Z})-tetradec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCC=CCCCC)CCCC
Canonical_SMILES	CCCC/C=C/CCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC/C=CCCCC)COC(=O)CCCCCCCCCCC
InChI	1/C43H78O6/c1-4-7-10-13-16-19-21-24-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-26-23-18-15-12-9-6-3)49-43(46)37-34-31-28-25-22-20-17-14-11-8-5-2/h13-14,16-17,40H,4-12,15,18-39H2,1-3H3
InChI_3D	1S/C43H78O6/c1-4-7-10-13-16-19-21-24-27-30-33-36-42(45)48-39-40(38-47-41(44)35-32-29-26-23-18-15-12-9-6-3)49-43(46)37-34-31-28-25-22-20-17-14-11-8-5-2/h13-14,16-17,40H,4-12,15,18-39H2,1-3H3/b16-13-,17-14-/t40-/m1/s1
AuxInfo	1/0/N:8,9,10,18,19,20,21,22,28,11,12,34,1,2,38,3,4,40,13,14,23,24,39,29,30,37,35,36,32,31,33,26,25,27,16,15,17,42,41,43,6,5,7,45,44,46,48,47,49/rA:127cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s38s39;;;s41s42;d5;d6;d7;s5s41;s6s42;s7s43;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;/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;-24.5,-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;-23.5,-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;-22.5,-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;-21.5,-2.5981,0;-4.5,-.866,0;-10.134,-7.2321,0;-17.5,-2.5981,0;-20.5,-2.5981,0;-18.5,-2.5981,0;-19.5,-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;-24.5,-3.0981,0;-24.5,-2.0981,0;-25,-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;-23.5,-2.0981,0;-23.5,-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;-22.5,-2.0981,0;-22.5,-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;-21.5,-2.0981,0;-21.5,-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;-20.5,-2.0981,0;-20.5,-3.0981,0;-18.5,-3.0981,0;-18.5,-2.0981,0;-19.5,-2.0981,0;-19.5,-3.0981,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;
Duplicates	ChEBI189613
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189613.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189613.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189613.sdf