CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189616 (103812)

Formula C₄₆H₈₄O₆

MW 733.17

InChIKey KBGGJQHFKIJGFC-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 136

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 135

Rotat_Bonds 43

Unbranched_Chain 17

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 16.29

logP 14.03

PSA 78.9

MR 226.143

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -428.1127

PM7_Total_Energy_ev -8560.19017

PM7_Electronic_Energy_ev -117092.12132

PM7_Dipole_Debye 2.59952

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.63

PM7_LUMO_Energy_ev 0.845

PM7_COSMO_Area_square_ang 731.54

PM7_COSMO_Volue_cubic_ang 1118.87

PM7_Electron_Affinity_ev -0.845

PM7_Ionization_Energy_ev 9.63

PM7_Energy_Gap_ev 10.475

PM7_Global_Hardness_ev 5.2375

PM7_Global_Softness_ev 0.1909307875894988

PM7_Chemical_Potential_ev -4.3925

PM7_Electronigativity_ev 4.3925

PM7_Back_Donation_Energy_ev -1.309375

PM7_Electrophilicity_ev 1.8419146778042959

OPENEYE_Name [(2~{R})-3-dodecanoyloxy-2-tridecanoyloxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCC

InChI 1/C46H84O6/c1-4-7-10-13-16-19-21-22-23-24-25-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-27-20-17-14-11-8-5-2/h16,19,22-23,43H,4-15,17-18,20-21,24-42H2,1-3H3

InChI_3D 1S/C46H84O6/c1-4-7-10-13-16-19-21-22-23-24-25-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-27-20-17-14-11-8-5-2/h16,19,22-23,43H,4-15,17-18,20-21,24-42H2,1-3H3/b19-16-,23-22-/t43-/m1/s1

AuxInfo 1/0/N:8,10,9,17,19,18,25,27,26,20,33,32,12,38,37,3,42,41,1,43,11,2,4,13,21,39,40,28,35,34,36,30,29,31,23,22,24,15,14,16,45,44,46,6,5,7,48,47,49,51,50,52/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17s20;s18;s19;s21;s22;s23;s24;s26;s27;s28s29;s30;s31;s32;s33;s35;s36;s37s39;s38;s40s42;;;s44s45;d5;d6;d7;s5s44;s6s45;s7s46;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;s45;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;12.5,.866,0;9.134,.2321,0;2,-5.1962,0;23.5,.866,0;9.134,-11.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;6.5,2.5981,0;13.5,.866,0;9.134,-.7679,0;1.5,-4.3301,0;22.5,.866,0;9.134,-10.7679,0;.5,-2.5981,0;1.5,2.5981,0;5.5,2.5981,0;14.5,.866,0;9.134,-1.7679,0;1,-3.4641,0;21.5,.866,0;9.134,-9.7679,0;2.5,2.5981,0;4.5,2.5981,0;15.5,.866,0;9.134,-2.7679,0;20.5,.866,0;9.134,-8.7679,0;3.5,2.5981,0;16.5,.866,0;9.134,-3.7679,0;19.5,.866,0;9.134,-7.7679,0;17.5,.866,0;9.134,-4.7679,0;18.5,.866,0;9.134,-6.7679,0;9.134,-5.7679,0;9,1.7321,0;11,1.7321,0;10,1.7321,0;8,3.4641,0;12,0,0;8.268,.7321,0;8,1.7321,0;12,1.7321,0;10,.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;23.5,.366,0;23.5,1.366,0;24,.866,0;8.634,-11.7679,0;9.634,-11.7679,0;9.134,-12.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;13.5,.366,0;13.5,1.366,0;8.634,-.7679,0;9.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;22.5,1.366,0;22.5,.366,0;9.634,-10.7679,0;8.634,-10.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;14.5,.366,0;14.5,1.366,0;8.634,-1.7679,0;9.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;21.5,1.366,0;21.5,.366,0;9.634,-9.7679,0;8.634,-9.7679,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;15.5,.366,0;15.5,1.366,0;8.634,-2.7679,0;9.634,-2.7679,0;20.5,1.366,0;20.5,.366,0;9.634,-8.7679,0;8.634,-8.7679,0;3.5,2.0981,0;3.5,3.0981,0;16.5,.366,0;16.5,1.366,0;8.634,-3.7679,0;9.634,-3.7679,0;19.5,1.366,0;19.5,.366,0;9.634,-7.7679,0;8.634,-7.7679,0;17.5,.366,0;17.5,1.366,0;8.634,-4.7679,0;9.634,-4.7679,0;18.5,1.366,0;18.5,.366,0;9.634,-6.7679,0;8.634,-6.7679,0;8.634,-5.7679,0;9.634,-5.7679,0;9,2.2321,0;9,1.2321,0;11,1.2321,0;11,2.2321,0;10,2.2321,0;

Duplicates ChEBI189616

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189616.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189616.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189616.sdf

Formula	C₄₆H₈₄O₆
MW	733.17
InChIKey	KBGGJQHFKIJGFC-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	136
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	135
Rotat_Bonds	43
Unbranched_Chain	17
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	16.29
logP	14.03
PSA	78.9
MR	226.143
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-428.1127
PM7_Total_Energy_ev	-8560.19017
PM7_Electronic_Energy_ev	-117092.12132
PM7_Dipole_Debye	2.59952
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.63
PM7_LUMO_Energy_ev	0.845
PM7_COSMO_Area_square_ang	731.54
PM7_COSMO_Volue_cubic_ang	1118.87
PM7_Electron_Affinity_ev	-0.845
PM7_Ionization_Energy_ev	9.63
PM7_Energy_Gap_ev	10.475
PM7_Global_Hardness_ev	5.2375
PM7_Global_Softness_ev	0.1909307875894988
PM7_Chemical_Potential_ev	-4.3925
PM7_Electronigativity_ev	4.3925
PM7_Back_Donation_Energy_ev	-1.309375
PM7_Electrophilicity_ev	1.8419146778042959
OPENEYE_Name	[(2~{R})-3-dodecanoyloxy-2-tridecanoyloxy-propyl] (9~{Z},12~{Z})-octadeca-9,12-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCC
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCC)COC(=O)CCCCCCCCCCC
InChI	1/C46H84O6/c1-4-7-10-13-16-19-21-22-23-24-25-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-27-20-17-14-11-8-5-2/h16,19,22-23,43H,4-15,17-18,20-21,24-42H2,1-3H3
InChI_3D	1S/C46H84O6/c1-4-7-10-13-16-19-21-22-23-24-25-28-30-33-36-39-45(48)51-42-43(41-50-44(47)38-35-32-29-26-18-15-12-9-6-3)52-46(49)40-37-34-31-27-20-17-14-11-8-5-2/h16,19,22-23,43H,4-15,17-18,20-21,24-42H2,1-3H3/b19-16-,23-22-/t43-/m1/s1
AuxInfo	1/0/N:8,10,9,17,19,18,25,27,26,20,33,32,12,38,37,3,42,41,1,43,11,2,4,13,21,39,40,28,35,34,36,30,29,31,23,22,24,15,14,16,45,44,46,6,5,7,48,47,49,51,50,52/rA:136cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17s20;s18;s19;s21;s22;s23;s24;s26;s27;s28s29;s30;s31;s32;s33;s35;s36;s37s39;s38;s40s42;;;s44s45;d5;d6;d7;s5s44;s6s45;s7s46;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;s45;s46;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;7.5,2.5981,0;12.5,.866,0;9.134,.2321,0;2,-5.1962,0;23.5,.866,0;9.134,-11.7679,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;6.5,2.5981,0;13.5,.866,0;9.134,-.7679,0;1.5,-4.3301,0;22.5,.866,0;9.134,-10.7679,0;.5,-2.5981,0;1.5,2.5981,0;5.5,2.5981,0;14.5,.866,0;9.134,-1.7679,0;1,-3.4641,0;21.5,.866,0;9.134,-9.7679,0;2.5,2.5981,0;4.5,2.5981,0;15.5,.866,0;9.134,-2.7679,0;20.5,.866,0;9.134,-8.7679,0;3.5,2.5981,0;16.5,.866,0;9.134,-3.7679,0;19.5,.866,0;9.134,-7.7679,0;17.5,.866,0;9.134,-4.7679,0;18.5,.866,0;9.134,-6.7679,0;9.134,-5.7679,0;9,1.7321,0;11,1.7321,0;10,1.7321,0;8,3.4641,0;12,0,0;8.268,.7321,0;8,1.7321,0;12,1.7321,0;10,.7321,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;23.5,.366,0;23.5,1.366,0;24,.866,0;8.634,-11.7679,0;9.634,-11.7679,0;9.134,-12.2679,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;6.5,3.0981,0;6.5,2.0981,0;13.5,.366,0;13.5,1.366,0;8.634,-.7679,0;9.634,-.7679,0;1.933,-4.0801,0;1.067,-4.5801,0;22.5,1.366,0;22.5,.366,0;9.634,-10.7679,0;8.634,-10.7679,0;.067,-2.8481,0;.933,-2.3481,0;1.5,2.0981,0;1.5,3.0981,0;5.5,3.0981,0;5.5,2.0981,0;14.5,.366,0;14.5,1.366,0;8.634,-1.7679,0;9.634,-1.7679,0;1.433,-3.2141,0;.567,-3.7141,0;21.5,1.366,0;21.5,.366,0;9.634,-9.7679,0;8.634,-9.7679,0;2.5,2.0981,0;2.5,3.0981,0;4.5,3.0981,0;4.5,2.0981,0;15.5,.366,0;15.5,1.366,0;8.634,-2.7679,0;9.634,-2.7679,0;20.5,1.366,0;20.5,.366,0;9.634,-8.7679,0;8.634,-8.7679,0;3.5,2.0981,0;3.5,3.0981,0;16.5,.366,0;16.5,1.366,0;8.634,-3.7679,0;9.634,-3.7679,0;19.5,1.366,0;19.5,.366,0;9.634,-7.7679,0;8.634,-7.7679,0;17.5,.366,0;17.5,1.366,0;8.634,-4.7679,0;9.634,-4.7679,0;18.5,1.366,0;18.5,.366,0;9.634,-6.7679,0;8.634,-6.7679,0;8.634,-5.7679,0;9.634,-5.7679,0;9,2.2321,0;9,1.2321,0;11,1.2321,0;11,2.2321,0;10,2.2321,0;
Duplicates	ChEBI189616
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189616.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189616.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189616.sdf