CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184955 (99641)

Formula C₄₈H₈₈O₆

MW 761.22

InChIKey SCJAGBUDOHPLBP-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 142

Number_Heavy_Atoms 54

Number_Rings 0

Number_Bonds 141

Rotat_Bonds 45

Unbranched_Chain 15

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 16.87

logP 14.8102

PSA 78.9

MR 235.757

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -436.91581

PM7_Total_Energy_ev -8859.98084

PM7_Electronic_Energy_ev -126259.96564

PM7_Dipole_Debye 3.53111

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.587

PM7_LUMO_Energy_ev 0.829

PM7_COSMO_Area_square_ang 763.73

PM7_COSMO_Volue_cubic_ang 1196.8

PM7_Electron_Affinity_ev -0.829

PM7_Ionization_Energy_ev 9.587

PM7_Energy_Gap_ev 10.416

PM7_Global_Hardness_ev 5.208

PM7_Global_Softness_ev 0.19201228878648233

PM7_Chemical_Potential_ev -4.379

PM7_Electronigativity_ev 4.379

PM7_Back_Donation_Energy_ev -1.302

PM7_Electrophilicity_ev 1.8409793586789553

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

SMILES C(=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCC)CCCC

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

InChI 1/C48H88O6/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3)54-48(51)42-39-36-33-30-26-23-20-17-14-11-8-5-2/h15,18-19,22,45H,4-14,16-17,20-21,23-44H2,1-3H3

InChI_3D 1S/C48H88O6/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3)54-48(51)42-39-36-33-30-26-23-20-17-14-11-8-5-2/h15,18-19,22,45H,4-14,16-17,20-21,23-44H2,1-3H3/b18-15-,22-19-/t45-/m1/s1

AuxInfo 1/0/N:9,10,8,19,20,18,28,29,21,30,36,11,22,40,1,13,42,2,3,44,12,4,45,14,23,43,24,31,32,41,37,38,39,33,34,35,25,26,27,15,16,17,46,47,48,5,6,7,49,50,51,52,53,54/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s18;s13;s12;s14;s15;s16;s17;s19;s20;s22s28;s23;s24;s25;s26;s27;s29;s31s33;s32s34;s35;s36;s39;s40;s41;s42;s43s44;;;s46s47;d5;d6;d7;s5s46;s6s47;s7s48;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;s46;s47;s47;s48;/rC:;-.5,-.866,0;-22,-1.7321,0;-21.5,-2.5981,0;-8.5,-.866,0;-13.5,-2.5981,0;-10.134,-3.2321,0;-2,3.4641,0;-28,-1.7321,0;-10.134,-17.2321,0;-.5,.866,0;-1.5,-.866,0;-23,-1.7321,0;-20.5,-2.5981,0;-7.5,-.866,0;-14.5,-2.5981,0;-10.134,-4.2321,0;-1.5,2.5981,0;-27,-1.7321,0;-10.134,-16.2321,0;-1,1.7321,0;-24,-1.7321,0;-2.5,-.866,0;-19.5,-2.5981,0;-6.5,-.866,0;-15.5,-2.5981,0;-10.134,-5.2321,0;-26,-1.7321,0;-10.134,-15.2321,0;-25,-1.7321,0;-3.5,-.866,0;-18.5,-2.5981,0;-5.5,-.866,0;-16.5,-2.5981,0;-10.134,-6.2321,0;-10.134,-14.2321,0;-4.5,-.866,0;-17.5,-2.5981,0;-10.134,-7.2321,0;-10.134,-13.2321,0;-10.134,-8.2321,0;-10.134,-12.2321,0;-10.134,-9.2321,0;-10.134,-11.2321,0;-10.134,-10.2321,0;-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;-21.75,-1.299,0;-21.75,-3.0311,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-28,-2.2321,0;-28,-1.2321,0;-28.5,-1.7321,0;-9.634,-17.2321,0;-10.634,-17.2321,0;-10.134,-17.7321,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-23,-2.2321,0;-23,-1.2321,0;-20.5,-2.0981,0;-20.5,-3.0981,0;-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;-27,-1.2321,0;-27,-2.2321,0;-10.634,-16.2321,0;-9.634,-16.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-24,-2.2321,0;-24,-1.2321,0;-2.5,-.366,0;-2.5,-1.366,0;-19.5,-2.0981,0;-19.5,-3.0981,0;-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;-26,-1.2321,0;-26,-2.2321,0;-10.634,-15.2321,0;-9.634,-15.2321,0;-25,-2.2321,0;-25,-1.2321,0;-3.5,-.366,0;-3.5,-1.366,0;-18.5,-2.0981,0;-18.5,-3.0981,0;-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;-10.634,-14.2321,0;-9.634,-14.2321,0;-4.5,-.366,0;-4.5,-1.366,0;-17.5,-2.0981,0;-17.5,-3.0981,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-10.634,-13.2321,0;-9.634,-13.2321,0;-9.634,-8.2321,0;-10.634,-8.2321,0;-10.634,-12.2321,0;-9.634,-12.2321,0;-9.634,-9.2321,0;-10.634,-9.2321,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-9.634,-10.2321,0;-10.634,-10.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;

Duplicates ChEBI184955

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184955.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184955.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184955.sdf

Formula	C₄₈H₈₈O₆
MW	761.22
InChIKey	SCJAGBUDOHPLBP-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	142
Number_Heavy_Atoms	54
Number_Rings	0
Number_Bonds	141
Rotat_Bonds	45
Unbranched_Chain	15
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	16.87
logP	14.8102
PSA	78.9
MR	235.757
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-436.91581
PM7_Total_Energy_ev	-8859.98084
PM7_Electronic_Energy_ev	-126259.96564
PM7_Dipole_Debye	3.53111
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.587
PM7_LUMO_Energy_ev	0.829
PM7_COSMO_Area_square_ang	763.73
PM7_COSMO_Volue_cubic_ang	1196.8
PM7_Electron_Affinity_ev	-0.829
PM7_Ionization_Energy_ev	9.587
PM7_Energy_Gap_ev	10.416
PM7_Global_Hardness_ev	5.208
PM7_Global_Softness_ev	0.19201228878648233
PM7_Chemical_Potential_ev	-4.379
PM7_Electronigativity_ev	4.379
PM7_Back_Donation_Energy_ev	-1.302
PM7_Electrophilicity_ev	1.8409793586789553
OPENEYE_Name	[(2~{R})-2-pentadecanoyloxy-3-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (~{Z})-hexadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCCCCCC)OC(=O)CCCCCCCCCCCCCC)CCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=CCCCC)COC(=O)CCCCCCC/C=CCCCCCC
InChI	1/C48H88O6/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3)54-48(51)42-39-36-33-30-26-23-20-17-14-11-8-5-2/h15,18-19,22,45H,4-14,16-17,20-21,23-44H2,1-3H3
InChI_3D	1S/C48H88O6/c1-4-7-10-13-16-19-22-24-27-29-32-35-38-41-47(50)53-44-45(43-52-46(49)40-37-34-31-28-25-21-18-15-12-9-6-3)54-48(51)42-39-36-33-30-26-23-20-17-14-11-8-5-2/h15,18-19,22,45H,4-14,16-17,20-21,23-44H2,1-3H3/b18-15-,22-19-/t45-/m1/s1
AuxInfo	1/0/N:9,10,8,19,20,18,28,29,21,30,36,11,22,40,1,13,42,2,3,44,12,4,45,14,23,43,24,31,32,41,37,38,39,33,34,35,25,26,27,15,16,17,46,47,48,5,6,7,49,50,51,52,53,54/rA:142cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;w3;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11s18;s13;s12;s14;s15;s16;s17;s19;s20;s22s28;s23;s24;s25;s26;s27;s29;s31s33;s32s34;s35;s36;s39;s40;s41;s42;s43s44;;;s46s47;d5;d6;d7;s5s46;s6s47;s7s48;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;s46;s47;s47;s48;/rC:;-.5,-.866,0;-22,-1.7321,0;-21.5,-2.5981,0;-8.5,-.866,0;-13.5,-2.5981,0;-10.134,-3.2321,0;-2,3.4641,0;-28,-1.7321,0;-10.134,-17.2321,0;-.5,.866,0;-1.5,-.866,0;-23,-1.7321,0;-20.5,-2.5981,0;-7.5,-.866,0;-14.5,-2.5981,0;-10.134,-4.2321,0;-1.5,2.5981,0;-27,-1.7321,0;-10.134,-16.2321,0;-1,1.7321,0;-24,-1.7321,0;-2.5,-.866,0;-19.5,-2.5981,0;-6.5,-.866,0;-15.5,-2.5981,0;-10.134,-5.2321,0;-26,-1.7321,0;-10.134,-15.2321,0;-25,-1.7321,0;-3.5,-.866,0;-18.5,-2.5981,0;-5.5,-.866,0;-16.5,-2.5981,0;-10.134,-6.2321,0;-10.134,-14.2321,0;-4.5,-.866,0;-17.5,-2.5981,0;-10.134,-7.2321,0;-10.134,-13.2321,0;-10.134,-8.2321,0;-10.134,-12.2321,0;-10.134,-9.2321,0;-10.134,-11.2321,0;-10.134,-10.2321,0;-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;-21.75,-1.299,0;-21.75,-3.0311,0;-1.567,3.7141,0;-2.433,3.2141,0;-2.25,3.8971,0;-28,-2.2321,0;-28,-1.2321,0;-28.5,-1.7321,0;-9.634,-17.2321,0;-10.634,-17.2321,0;-10.134,-17.7321,0;-.067,1.116,0;-.933,.616,0;-1.5,-.366,0;-1.5,-1.366,0;-23,-2.2321,0;-23,-1.2321,0;-20.5,-2.0981,0;-20.5,-3.0981,0;-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;-27,-1.2321,0;-27,-2.2321,0;-10.634,-16.2321,0;-9.634,-16.2321,0;-.567,1.9821,0;-1.433,1.4821,0;-24,-2.2321,0;-24,-1.2321,0;-2.5,-.366,0;-2.5,-1.366,0;-19.5,-2.0981,0;-19.5,-3.0981,0;-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;-26,-1.2321,0;-26,-2.2321,0;-10.634,-15.2321,0;-9.634,-15.2321,0;-25,-2.2321,0;-25,-1.2321,0;-3.5,-.366,0;-3.5,-1.366,0;-18.5,-2.0981,0;-18.5,-3.0981,0;-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;-10.634,-14.2321,0;-9.634,-14.2321,0;-4.5,-.366,0;-4.5,-1.366,0;-17.5,-2.0981,0;-17.5,-3.0981,0;-9.634,-7.2321,0;-10.634,-7.2321,0;-10.634,-13.2321,0;-9.634,-13.2321,0;-9.634,-8.2321,0;-10.634,-8.2321,0;-10.634,-12.2321,0;-9.634,-12.2321,0;-9.634,-9.2321,0;-10.634,-9.2321,0;-10.634,-11.2321,0;-9.634,-11.2321,0;-9.634,-10.2321,0;-10.634,-10.2321,0;-10,-1.2321,0;-10,-2.2321,0;-12,-2.2321,0;-12,-1.2321,0;-11,-1.2321,0;
Duplicates	ChEBI184955
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184955.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184955.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184955.sdf