CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI41847 (13065)

Formula C₃₉H₇₆O₅

MW 625.03

InChIKey UHUSDOQQWJGJQS-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 120

Number_Heavy_Atoms 44

Number_Rings 0

Number_Bonds 119

Rotat_Bonds 39

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 14.97

logP 11.9567

PSA 72.83

MR 193.319

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -399.41635

PM7_Total_Energy_ev -7297.64398

PM7_Electronic_Energy_ev -83386.94355

PM7_Dipole_Debye 4.47322

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.642

PM7_LUMO_Energy_ev 0.879

PM7_COSMO_Area_square_ang 712

PM7_COSMO_Volue_cubic_ang 942.8

PM7_Electron_Affinity_ev -0.879

PM7_Ionization_Energy_ev 10.642

PM7_Energy_Gap_ev 11.521

PM7_Global_Hardness_ev 5.7605

PM7_Global_Softness_ev 0.17359604201024217

PM7_Chemical_Potential_ev -4.8815

PM7_Electronigativity_ev 4.8815

PM7_Back_Donation_Energy_ev -1.440125

PM7_Electrophilicity_ev 2.0683137097474176

OPENEYE_Name [(2~{S})-3-hydroxy-2-octadecanoyloxy-propyl] octadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCC)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CO

InChI 1/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3

InChI_3D 1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1

AuxInfo 1/0/N:3,4,7,8,11,12,15,16,19,20,23,24,27,28,31,32,35,36,33,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,37,38,39,1,2,42,40,41,43,44/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31s33;s32s34;;;s37s38;d1;d2;s37;s1s38;s2s39;s3;s3;s3;s4;s4;s4;s5;s5;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;s42;/rC:;2.2321,2.5981,0;-8.5,-14.7224,0;16.9545,-5.9019,0;-.5,-.866,0;3.0981,2.0981,0;-8,-13.8564,0;16.0885,-5.4019,0;-1,-1.7321,0;3.9641,1.5981,0;-7.5,-12.9904,0;15.2224,-4.9019,0;-1.5,-2.5981,0;4.8301,1.0981,0;-7,-12.1244,0;14.3564,-4.4019,0;-2,-3.4641,0;5.6962,.5981,0;-6.5,-11.2583,0;13.4904,-3.9019,0;-2.5,-4.3301,0;6.5622,.0981,0;-6,-10.3923,0;12.6244,-3.4019,0;-3,-5.1962,0;7.4282,-.4019,0;-5.5,-9.5263,0;11.7583,-2.9019,0;-3.5,-6.0622,0;8.2942,-.9019,0;-5,-8.6603,0;10.8923,-2.4019,0;-4,-6.9282,0;9.1603,-1.4019,0;-4.5,-7.7942,0;10.0263,-1.9019,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;17.2045,-5.4689,0;16.7045,-6.3349,0;17.3875,-6.1519,0;-.067,-1.116,0;-.933,-.616,0;2.8481,1.6651,0;3.3481,2.5311,0;-8.433,-13.6064,0;-7.567,-14.1064,0;15.8385,-5.8349,0;16.3385,-4.9689,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.7141,1.1651,0;4.2141,2.0311,0;-7.933,-12.7404,0;-7.067,-13.2404,0;14.9724,-5.3349,0;15.4724,-4.4689,0;-1.067,-2.8481,0;-1.933,-2.3481,0;4.5801,.6651,0;5.0801,1.5311,0;-7.433,-11.8744,0;-6.567,-12.3744,0;14.1064,-4.8349,0;14.6064,-3.9689,0;-1.567,-3.7141,0;-2.433,-3.2141,0;5.4462,.1651,0;5.9462,1.0311,0;-6.933,-11.0083,0;-6.067,-11.5083,0;13.2404,-4.3349,0;13.7404,-3.4689,0;-2.067,-4.5801,0;-2.933,-4.0801,0;6.3122,-.3349,0;6.8122,.5311,0;-6.433,-10.1423,0;-5.567,-10.6423,0;12.3744,-3.8349,0;12.8744,-2.9689,0;-2.567,-5.4462,0;-3.433,-4.9462,0;7.6782,.0311,0;7.1782,-.8349,0;-5.933,-9.2763,0;-5.067,-9.7763,0;11.5083,-3.3349,0;12.0083,-2.4689,0;-3.067,-6.3122,0;-3.933,-5.8122,0;8.5442,-.4689,0;8.0442,-1.3349,0;-5.433,-8.4103,0;-4.567,-8.9103,0;10.6423,-2.8349,0;11.1423,-1.9689,0;-3.567,-7.1782,0;-4.433,-6.6782,0;9.4103,-.9689,0;8.9103,-1.8349,0;-4.933,-7.5442,0;-4.067,-8.0442,0;9.7763,-2.3349,0;10.2763,-1.4689,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;

Duplicates ChEBI41847;ChEBI77395

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41847.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41847.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41847.sdf

Formula	C₃₉H₇₆O₅
MW	625.03
InChIKey	UHUSDOQQWJGJQS-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	120
Number_Heavy_Atoms	44
Number_Rings	0
Number_Bonds	119
Rotat_Bonds	39
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	14.97
logP	11.9567
PSA	72.83
MR	193.319
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-399.41635
PM7_Total_Energy_ev	-7297.64398
PM7_Electronic_Energy_ev	-83386.94355
PM7_Dipole_Debye	4.47322
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.642
PM7_LUMO_Energy_ev	0.879
PM7_COSMO_Area_square_ang	712
PM7_COSMO_Volue_cubic_ang	942.8
PM7_Electron_Affinity_ev	-0.879
PM7_Ionization_Energy_ev	10.642
PM7_Energy_Gap_ev	11.521
PM7_Global_Hardness_ev	5.7605
PM7_Global_Softness_ev	0.17359604201024217
PM7_Chemical_Potential_ev	-4.8815
PM7_Electronigativity_ev	4.8815
PM7_Back_Donation_Energy_ev	-1.440125
PM7_Electrophilicity_ev	2.0683137097474176
OPENEYE_Name	[(2~{S})-3-hydroxy-2-octadecanoyloxy-propyl] octadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCC)OCC(CO)OC(=O)CCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCCCC)CO
InChI	1/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3
InChI_3D	1S/C39H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(41)43-36-37(35-40)44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h37,40H,3-36H2,1-2H3/t37-/m0/s1
AuxInfo	1/0/N:3,4,7,8,11,12,15,16,19,20,23,24,27,28,31,32,35,36,33,34,29,30,25,26,21,22,17,18,13,14,9,10,5,6,37,38,39,1,2,42,40,41,43,44/rA:120cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/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;s31s33;s32s34;;;s37s38;d1;d2;s37;s1s38;s2s39;s3;s3;s3;s4;s4;s4;s5;s5;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;s42;/rC:;2.2321,2.5981,0;-8.5,-14.7224,0;16.9545,-5.9019,0;-.5,-.866,0;3.0981,2.0981,0;-8,-13.8564,0;16.0885,-5.4019,0;-1,-1.7321,0;3.9641,1.5981,0;-7.5,-12.9904,0;15.2224,-4.9019,0;-1.5,-2.5981,0;4.8301,1.0981,0;-7,-12.1244,0;14.3564,-4.4019,0;-2,-3.4641,0;5.6962,.5981,0;-6.5,-11.2583,0;13.4904,-3.9019,0;-2.5,-4.3301,0;6.5622,.0981,0;-6,-10.3923,0;12.6244,-3.4019,0;-3,-5.1962,0;7.4282,-.4019,0;-5.5,-9.5263,0;11.7583,-2.9019,0;-3.5,-6.0622,0;8.2942,-.9019,0;-5,-8.6603,0;10.8923,-2.4019,0;-4,-6.9282,0;9.1603,-1.4019,0;-4.5,-7.7942,0;10.0263,-1.9019,0;1,3.4641,0;0,1.7321,0;.5,2.5981,0;1,0,0;2.2321,3.5981,0;1.5,4.3301,0;-.5,.866,0;1.366,2.0981,0;-8.067,-14.9724,0;-8.933,-14.4724,0;-8.75,-15.1554,0;17.2045,-5.4689,0;16.7045,-6.3349,0;17.3875,-6.1519,0;-.067,-1.116,0;-.933,-.616,0;2.8481,1.6651,0;3.3481,2.5311,0;-8.433,-13.6064,0;-7.567,-14.1064,0;15.8385,-5.8349,0;16.3385,-4.9689,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.7141,1.1651,0;4.2141,2.0311,0;-7.933,-12.7404,0;-7.067,-13.2404,0;14.9724,-5.3349,0;15.4724,-4.4689,0;-1.067,-2.8481,0;-1.933,-2.3481,0;4.5801,.6651,0;5.0801,1.5311,0;-7.433,-11.8744,0;-6.567,-12.3744,0;14.1064,-4.8349,0;14.6064,-3.9689,0;-1.567,-3.7141,0;-2.433,-3.2141,0;5.4462,.1651,0;5.9462,1.0311,0;-6.933,-11.0083,0;-6.067,-11.5083,0;13.2404,-4.3349,0;13.7404,-3.4689,0;-2.067,-4.5801,0;-2.933,-4.0801,0;6.3122,-.3349,0;6.8122,.5311,0;-6.433,-10.1423,0;-5.567,-10.6423,0;12.3744,-3.8349,0;12.8744,-2.9689,0;-2.567,-5.4462,0;-3.433,-4.9462,0;7.6782,.0311,0;7.1782,-.8349,0;-5.933,-9.2763,0;-5.067,-9.7763,0;11.5083,-3.3349,0;12.0083,-2.4689,0;-3.067,-6.3122,0;-3.933,-5.8122,0;8.5442,-.4689,0;8.0442,-1.3349,0;-5.433,-8.4103,0;-4.567,-8.9103,0;10.6423,-2.8349,0;11.1423,-1.9689,0;-3.567,-7.1782,0;-4.433,-6.6782,0;9.4103,-.9689,0;8.9103,-1.8349,0;-4.933,-7.5442,0;-4.067,-8.0442,0;9.7763,-2.3349,0;10.2763,-1.4689,0;.567,3.7141,0;1.433,3.2141,0;.433,1.4821,0;-.433,1.9821,0;.067,2.8481,0;1.25,4.7631,0;
Duplicates	ChEBI41847;ChEBI77395
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41847.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41847.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000041750-0000041999/ChEBI41847.sdf