CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189609 (103804)

Formula C₄₂H₇₈O₆

MW 679.07

InChIKey KPAWLMZHGVSXAL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 126

Number_Heavy_Atoms 48

Number_Rings 0

Number_Bonds 125

Rotat_Bonds 40

Unbranched_Chain 14

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 14.97

logP 12.6936

PSA 78.9

MR 207.389

ABS 0.17

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -437.53327

PM7_Total_Energy_ev -7988.14956

PM7_Electronic_Energy_ev -109328.31493

PM7_Dipole_Debye 2.5244

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.667

PM7_LUMO_Energy_ev 0.938

PM7_COSMO_Area_square_ang 626.99

PM7_COSMO_Volue_cubic_ang 1019.25

PM7_Electron_Affinity_ev -0.938

PM7_Ionization_Energy_ev 9.667

PM7_Energy_Gap_ev 10.605

PM7_Global_Hardness_ev 5.3025

PM7_Global_Softness_ev 0.1885902876001886

PM7_Chemical_Potential_ev -4.3645

PM7_Electronigativity_ev 4.3645

PM7_Back_Donation_Energy_ev -1.325625

PM7_Electrophilicity_ev 1.7962150165016502

OPENEYE_Name [(2~{R})-2,3-di(dodecanoyloxy)propyl] (~{Z})-pentadec-9-enoate

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

Canonical_SMILES CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC/C=CCCCCC

InChI 1/C42H78O6/c1-4-7-10-13-16-19-20-21-24-26-29-32-35-41(44)47-38-39(48-42(45)36-33-30-27-23-18-15-12-9-6-3)37-46-40(43)34-31-28-25-22-17-14-11-8-5-2/h16,19,39H,4-15,17-18,20-38H2,1-3H3

InChI_3D 1S/C42H78O6/c1-4-7-10-13-16-19-20-21-24-26-29-32-35-41(44)47-38-39(48-42(45)36-33-30-27-23-18-15-12-9-6-3)37-46-40(43)34-31-28-25-22-17-14-11-8-5-2/h16,19,39H,4-15,17-18,20-38H2,1-3H3/b19-16-/t39-/m1/s1

AuxInfo 1/0/N:6,7,8,14,15,16,22,23,24,17,29,30,9,34,35,1,38,39,2,10,18,36,37,25,32,31,33,27,26,28,20,19,21,12,11,13,41,40,42,4,3,5,44,43,45,47,46,48/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15;s16;s18;s19;s20;s21;s23;s24;s25s26;s27;s28;s29;s30;s32;s33;s34s36;s35s37;;;s40s41;d3;d4;d5;s3s40;s4s41;s5s42;s1;s2;s6;s6;s6;s7;s7;s7;s8;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;/rC:;-.5,-.866,0;3.5,-7.7942,0;7.5,-11.2583,0;6.366,-8.0263,0;-2.5,4.3301,0;13,-20.7846,0;15.8923,-2.5263,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;8,-12.1244,0;7.232,-7.5263,0;-2,3.4641,0;12.5,-19.9186,0;15.0263,-3.0263,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;8.5,-12.9904,0;8.0981,-7.0263,0;-1.5,2.5981,0;12,-19.0526,0;14.1603,-3.5263,0;1,-3.4641,0;2,-5.1962,0;9,-13.8564,0;8.9641,-6.5263,0;11.5,-18.1865,0;13.2942,-4.0263,0;1.5,-4.3301,0;9.5,-14.7224,0;9.8301,-6.0263,0;11,-17.3205,0;12.4282,-4.5263,0;10,-15.5885,0;10.6962,-5.5263,0;10.5,-16.4545,0;11.5622,-5.0263,0;5,-8.6603,0;6,-10.3923,0;5.5,-9.5263,0;3,-8.6603,0;8,-10.3923,0;5.5,-7.5263,0;4.5,-7.7942,0;6.5,-11.2583,0;6.366,-9.0263,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;12.567,-21.0346,0;13.433,-20.5346,0;13.25,-21.2176,0;15.6423,-2.0933,0;16.1423,-2.9593,0;16.3253,-2.2763,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;8.433,-11.8744,0;7.567,-12.3744,0;6.982,-7.0933,0;7.482,-7.9593,0;-1.567,3.7141,0;-2.433,3.2141,0;12.933,-19.6686,0;12.067,-20.1686,0;15.2763,-3.4593,0;14.7763,-2.5933,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;8.933,-12.7404,0;8.067,-13.2404,0;7.8481,-6.5933,0;8.3481,-7.4593,0;-1.067,2.8481,0;-1.933,2.3481,0;12.433,-18.8026,0;11.567,-19.3026,0;14.4103,-3.9593,0;13.9103,-3.0933,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;9.433,-13.6064,0;8.567,-14.1064,0;8.7141,-6.0933,0;9.2141,-6.9593,0;11.933,-17.9365,0;11.067,-18.4365,0;13.5442,-4.4593,0;13.0442,-3.5933,0;1.933,-4.0801,0;1.067,-4.5801,0;9.933,-14.4724,0;9.067,-14.9724,0;9.5801,-5.5933,0;10.0801,-6.4593,0;11.433,-17.0705,0;10.567,-17.5705,0;12.6782,-4.9593,0;12.1782,-4.0933,0;9.567,-15.8385,0;10.433,-15.3385,0;10.4462,-5.0933,0;10.9462,-5.9593,0;10.933,-16.2045,0;10.067,-16.7045,0;11.8122,-5.4593,0;11.3122,-4.5933,0;4.567,-8.9103,0;5.433,-8.4103,0;6.433,-10.1423,0;5.567,-10.6423,0;5.067,-9.7763,0;

Duplicates ChEBI189609

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189609.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189609.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189609.sdf

Formula	C₄₂H₇₈O₆
MW	679.07
InChIKey	KPAWLMZHGVSXAL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	126
Number_Heavy_Atoms	48
Number_Rings	0
Number_Bonds	125
Rotat_Bonds	40
Unbranched_Chain	14
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	14.97
logP	12.6936
PSA	78.9
MR	207.389
ABS	0.17
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-437.53327
PM7_Total_Energy_ev	-7988.14956
PM7_Electronic_Energy_ev	-109328.31493
PM7_Dipole_Debye	2.5244
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.667
PM7_LUMO_Energy_ev	0.938
PM7_COSMO_Area_square_ang	626.99
PM7_COSMO_Volue_cubic_ang	1019.25
PM7_Electron_Affinity_ev	-0.938
PM7_Ionization_Energy_ev	9.667
PM7_Energy_Gap_ev	10.605
PM7_Global_Hardness_ev	5.3025
PM7_Global_Softness_ev	0.1885902876001886
PM7_Chemical_Potential_ev	-4.3645
PM7_Electronigativity_ev	4.3645
PM7_Back_Donation_Energy_ev	-1.325625
PM7_Electrophilicity_ev	1.7962150165016502
OPENEYE_Name	[(2~{R})-2,3-di(dodecanoyloxy)propyl] (~{Z})-pentadec-9-enoate
SMILES	C(=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)CCCCC
Canonical_SMILES	CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COC(=O)CCCCCCC/C=CCCCCC
InChI	1/C42H78O6/c1-4-7-10-13-16-19-20-21-24-26-29-32-35-41(44)47-38-39(48-42(45)36-33-30-27-23-18-15-12-9-6-3)37-46-40(43)34-31-28-25-22-17-14-11-8-5-2/h16,19,39H,4-15,17-18,20-38H2,1-3H3
InChI_3D	1S/C42H78O6/c1-4-7-10-13-16-19-20-21-24-26-29-32-35-41(44)47-38-39(48-42(45)36-33-30-27-23-18-15-12-9-6-3)37-46-40(43)34-31-28-25-22-17-14-11-8-5-2/h16,19,39H,4-15,17-18,20-38H2,1-3H3/b19-16-/t39-/m1/s1
AuxInfo	1/0/N:6,7,8,14,15,16,22,23,24,17,29,30,9,34,35,1,38,39,2,10,18,36,37,25,32,31,33,27,26,28,20,19,21,12,11,13,41,40,42,4,3,5,44,43,45,47,46,48/rA:126cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14s17;s15;s16;s18;s19;s20;s21;s23;s24;s25s26;s27;s28;s29;s30;s32;s33;s34s36;s35s37;;;s40s41;d3;d4;d5;s3s40;s4s41;s5s42;s1;s2;s6;s6;s6;s7;s7;s7;s8;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;/rC:;-.5,-.866,0;3.5,-7.7942,0;7.5,-11.2583,0;6.366,-8.0263,0;-2.5,4.3301,0;13,-20.7846,0;15.8923,-2.5263,0;-.5,.866,0;0,-1.7321,0;3,-6.9282,0;8,-12.1244,0;7.232,-7.5263,0;-2,3.4641,0;12.5,-19.9186,0;15.0263,-3.0263,0;-1,1.7321,0;.5,-2.5981,0;2.5,-6.0622,0;8.5,-12.9904,0;8.0981,-7.0263,0;-1.5,2.5981,0;12,-19.0526,0;14.1603,-3.5263,0;1,-3.4641,0;2,-5.1962,0;9,-13.8564,0;8.9641,-6.5263,0;11.5,-18.1865,0;13.2942,-4.0263,0;1.5,-4.3301,0;9.5,-14.7224,0;9.8301,-6.0263,0;11,-17.3205,0;12.4282,-4.5263,0;10,-15.5885,0;10.6962,-5.5263,0;10.5,-16.4545,0;11.5622,-5.0263,0;5,-8.6603,0;6,-10.3923,0;5.5,-9.5263,0;3,-8.6603,0;8,-10.3923,0;5.5,-7.5263,0;4.5,-7.7942,0;6.5,-11.2583,0;6.366,-9.0263,0;.5,0,0;-1,-.866,0;-2.933,4.0801,0;-2.067,4.5801,0;-2.75,4.7631,0;12.567,-21.0346,0;13.433,-20.5346,0;13.25,-21.2176,0;15.6423,-2.0933,0;16.1423,-2.9593,0;16.3253,-2.2763,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;2.567,-7.1782,0;3.433,-6.6782,0;8.433,-11.8744,0;7.567,-12.3744,0;6.982,-7.0933,0;7.482,-7.9593,0;-1.567,3.7141,0;-2.433,3.2141,0;12.933,-19.6686,0;12.067,-20.1686,0;15.2763,-3.4593,0;14.7763,-2.5933,0;-1.433,1.4821,0;-.567,1.9821,0;.933,-2.3481,0;.067,-2.8481,0;2.067,-6.3122,0;2.933,-5.8122,0;8.933,-12.7404,0;8.067,-13.2404,0;7.8481,-6.5933,0;8.3481,-7.4593,0;-1.067,2.8481,0;-1.933,2.3481,0;12.433,-18.8026,0;11.567,-19.3026,0;14.4103,-3.9593,0;13.9103,-3.0933,0;1.433,-3.2141,0;.567,-3.7141,0;1.567,-5.4462,0;2.433,-4.9462,0;9.433,-13.6064,0;8.567,-14.1064,0;8.7141,-6.0933,0;9.2141,-6.9593,0;11.933,-17.9365,0;11.067,-18.4365,0;13.5442,-4.4593,0;13.0442,-3.5933,0;1.933,-4.0801,0;1.067,-4.5801,0;9.933,-14.4724,0;9.067,-14.9724,0;9.5801,-5.5933,0;10.0801,-6.4593,0;11.433,-17.0705,0;10.567,-17.5705,0;12.6782,-4.9593,0;12.1782,-4.0933,0;9.567,-15.8385,0;10.433,-15.3385,0;10.4462,-5.0933,0;10.9462,-5.9593,0;10.933,-16.2045,0;10.067,-16.7045,0;11.8122,-5.4593,0;11.3122,-4.5933,0;4.567,-8.9103,0;5.433,-8.4103,0;6.433,-10.1423,0;5.567,-10.6423,0;5.067,-9.7763,0;
Duplicates	ChEBI189609
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189609.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189609.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189500-0000189749/ChEBI189609.sdf