CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI190198 (104291)

Formula C₅₀H₉₆O₆

MW 793.3

InChIKey BLIGKERFCBUUQF-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 152

Number_Heavy_Atoms 56

Number_Rings 0

Number_Bonds 151

Rotat_Bonds 49

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 19.98

logP 16.0384

PSA 78.9

MR 246.319

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -502.30307

PM7_Total_Energy_ev -9215.56598

PM7_Electronic_Energy_ev -130879.35956

PM7_Dipole_Debye 2.52897

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.75

PM7_LUMO_Energy_ev 0.72

PM7_COSMO_Area_square_ang 790.23

PM7_COSMO_Volue_cubic_ang 1191.53

PM7_Electron_Affinity_ev -0.72

PM7_Ionization_Energy_ev 10.75

PM7_Energy_Gap_ev 11.47

PM7_Global_Hardness_ev 5.735

PM7_Global_Softness_ev 0.17436791630340018

PM7_Chemical_Potential_ev -5.015

PM7_Electronigativity_ev 5.015

PM7_Back_Donation_Energy_ev -1.43375

PM7_Electrophilicity_ev 2.1926961639058415

OPENEYE_Name [(2~{R})-2-hexadecanoyloxy-3-pentadecanoyloxy-propyl] hexadecanoate

SMILES C(=O)(CCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC

InChI 1/C50H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3

InChI_3D 1S/C50H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3/t47-/m1/s1

AuxInfo 1/0/N:5,6,4,11,12,10,17,18,16,23,24,22,29,30,28,35,36,34,41,42,40,46,47,43,44,45,37,38,39,31,32,33,25,26,27,19,20,21,13,14,15,7,8,9,48,49,50,1,2,3,51,52,53,54,55,56/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s40;s38;s39;s41s44;s42s45;;;s48s49;d1;d2;d3;s1s48;s2s49;s3s50;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;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;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;/rC:;-5,1.7321,0;-1.634,2.366,0;-7,-12.1244,0;-20,1.732,0;-1.634,17.366,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-6.5,-11.2583,0;-19,1.732,0;-1.634,16.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-6,-10.3923,0;-18,1.732,0;-1.634,15.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-5.5,-9.5263,0;-17,1.732,0;-1.634,14.366,0;-2,-3.4641,0;-9,1.7321,0;-1.634,6.366,0;-5,-8.6603,0;-16,1.732,0;-1.634,13.366,0;-2.5,-4.3301,0;-10,1.7321,0;-1.634,7.366,0;-4.5,-7.7942,0;-15,1.732,0;-1.634,12.366,0;-3,-5.1962,0;-11,1.732,0;-1.634,8.366,0;-4,-6.9282,0;-14,1.732,0;-1.634,11.366,0;-3.5,-6.0622,0;-12,1.732,0;-1.634,9.366,0;-13,1.732,0;-1.634,10.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-20,2.232,0;-20,1.232,0;-20.5,1.732,0;-1.134,17.366,0;-2.134,17.366,0;-1.634,17.866,0;-.933,-.616,0;-.067,-1.116,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-19,1.232,0;-19,2.232,0;-2.134,16.366,0;-1.134,16.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,2.2321,0;-7,1.2321,0;-1.134,4.366,0;-2.134,4.366,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-18,1.232,0;-18,2.232,0;-2.134,15.366,0;-1.134,15.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-1.134,5.366,0;-2.134,5.366,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-17,1.232,0;-17,2.232,0;-2.134,14.366,0;-1.134,14.366,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-9,2.2321,0;-9,1.2321,0;-1.134,6.366,0;-2.134,6.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-16,1.232,0;-16,2.232,0;-2.134,13.366,0;-1.134,13.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-10,2.232,0;-10,1.2321,0;-1.134,7.366,0;-2.134,7.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-15,1.232,0;-15,2.232,0;-2.134,12.366,0;-1.134,12.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-11,2.232,0;-11,1.232,0;-1.134,8.366,0;-2.134,8.366,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-14,1.232,0;-14,2.232,0;-2.134,11.366,0;-1.134,11.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-12,2.232,0;-12,1.232,0;-1.134,9.366,0;-2.134,9.366,0;-13,1.232,0;-13,2.232,0;-2.134,10.366,0;-1.134,10.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;

Duplicates ChEBI190198

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190198.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190198.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190198.sdf

Formula	C₅₀H₉₆O₆
MW	793.3
InChIKey	BLIGKERFCBUUQF-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	152
Number_Heavy_Atoms	56
Number_Rings	0
Number_Bonds	151
Rotat_Bonds	49
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	19.98
logP	16.0384
PSA	78.9
MR	246.319
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-502.30307
PM7_Total_Energy_ev	-9215.56598
PM7_Electronic_Energy_ev	-130879.35956
PM7_Dipole_Debye	2.52897
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.75
PM7_LUMO_Energy_ev	0.72
PM7_COSMO_Area_square_ang	790.23
PM7_COSMO_Volue_cubic_ang	1191.53
PM7_Electron_Affinity_ev	-0.72
PM7_Ionization_Energy_ev	10.75
PM7_Energy_Gap_ev	11.47
PM7_Global_Hardness_ev	5.735
PM7_Global_Softness_ev	0.17436791630340018
PM7_Chemical_Potential_ev	-5.015
PM7_Electronigativity_ev	5.015
PM7_Back_Donation_Energy_ev	-1.43375
PM7_Electrophilicity_ev	2.1926961639058415
OPENEYE_Name	[(2~{R})-2-hexadecanoyloxy-3-pentadecanoyloxy-propyl] hexadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCC)COC(=O)CCCCCCCCCCCCCC
InChI	1/C50H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3
InChI_3D	1S/C50H96O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-47(45-54-48(51)42-39-36-33-30-27-24-21-18-15-12-9-6-3)56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h47H,4-46H2,1-3H3/t47-/m1/s1
AuxInfo	1/0/N:5,6,4,11,12,10,17,18,16,23,24,22,29,30,28,35,36,34,41,42,40,46,47,43,44,45,37,38,39,31,32,33,25,26,27,19,20,21,13,14,15,7,8,9,48,49,50,1,2,3,51,52,53,54,55,56/rA:152cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33;s34;s35;s36;s37s40;s38;s39;s41s44;s42s45;;;s48s49;d1;d2;d3;s1s48;s2s49;s3s50;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;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;s44;s45;s45;s46;s46;s47;s47;s48;s48;s49;s49;s50;/rC:;-5,1.7321,0;-1.634,2.366,0;-7,-12.1244,0;-20,1.732,0;-1.634,17.366,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-6.5,-11.2583,0;-19,1.732,0;-1.634,16.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-6,-10.3923,0;-18,1.732,0;-1.634,15.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-5.5,-9.5263,0;-17,1.732,0;-1.634,14.366,0;-2,-3.4641,0;-9,1.7321,0;-1.634,6.366,0;-5,-8.6603,0;-16,1.732,0;-1.634,13.366,0;-2.5,-4.3301,0;-10,1.7321,0;-1.634,7.366,0;-4.5,-7.7942,0;-15,1.732,0;-1.634,12.366,0;-3,-5.1962,0;-11,1.732,0;-1.634,8.366,0;-4,-6.9282,0;-14,1.732,0;-1.634,11.366,0;-3.5,-6.0622,0;-12,1.732,0;-1.634,9.366,0;-13,1.732,0;-1.634,10.366,0;-1.5,.866,0;-3.5,.866,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-20,2.232,0;-20,1.232,0;-20.5,1.732,0;-1.134,17.366,0;-2.134,17.366,0;-1.634,17.866,0;-.933,-.616,0;-.067,-1.116,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-19,1.232,0;-19,2.232,0;-2.134,16.366,0;-1.134,16.366,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,2.2321,0;-7,1.2321,0;-1.134,4.366,0;-2.134,4.366,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-18,1.232,0;-18,2.232,0;-2.134,15.366,0;-1.134,15.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-1.134,5.366,0;-2.134,5.366,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-17,1.232,0;-17,2.232,0;-2.134,14.366,0;-1.134,14.366,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-9,2.2321,0;-9,1.2321,0;-1.134,6.366,0;-2.134,6.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-16,1.232,0;-16,2.232,0;-2.134,13.366,0;-1.134,13.366,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-10,2.232,0;-10,1.2321,0;-1.134,7.366,0;-2.134,7.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-15,1.232,0;-15,2.232,0;-2.134,12.366,0;-1.134,12.366,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-11,2.232,0;-11,1.232,0;-1.134,8.366,0;-2.134,8.366,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-14,1.232,0;-14,2.232,0;-2.134,11.366,0;-1.134,11.366,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-12,2.232,0;-12,1.232,0;-1.134,9.366,0;-2.134,9.366,0;-13,1.232,0;-13,2.232,0;-2.134,10.366,0;-1.134,10.366,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;
Duplicates	ChEBI190198
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190198.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190198.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000190000-0000190249/ChEBI190198.sdf