CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178767 (94861)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey FBIYZCFVCIDXER-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 143

Number_Heavy_Atoms 53

Number_Rings 0

Number_Bonds 142

Rotat_Bonds 44

Unbranched_Chain 19

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 18.02

logP 14.5799

PSA 78.9

MR 231.898

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -477.18223

PM7_Total_Energy_ev -8765.53165

PM7_Electronic_Energy_ev -118851.6725

PM7_Dipole_Debye 2.02872

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.617

PM7_LUMO_Energy_ev 0.748

PM7_COSMO_Area_square_ang 797.89

PM7_COSMO_Volue_cubic_ang 1143.61

PM7_Electron_Affinity_ev -0.748

PM7_Ionization_Energy_ev 10.617

PM7_Energy_Gap_ev 11.365

PM7_Global_Hardness_ev 5.6825

PM7_Global_Softness_ev 0.1759788825340959

PM7_Chemical_Potential_ev -4.9345

PM7_Electronigativity_ev 4.9345

PM7_Back_Donation_Energy_ev -1.420625

PM7_Electrophilicity_ev 2.1424804443466785

OPENEYE_Name [(2~{S})-2,3-bis(10-methylundecanoyloxy)propyl] icosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C

Canonical_SMILES CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C

InChI 1/C47H90O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-32-37-45(48)51-40-44(53-47(50)39-34-29-24-22-26-31-36-43(4)5)41-52-46(49)38-33-28-23-21-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3

InChI_3D 1S/C47H90O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-32-37-45(48)51-40-44(53-47(50)39-34-29-24-22-26-31-36-43(4)5)41-52-46(49)38-33-28-23-21-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1

AuxInfo 1/0/N:4,5,6,7,8,12,16,20,24,28,30,32,34,36,35,33,31,29,25,21,26,27,22,23,37,38,17,18,19,39,40,13,14,15,41,42,9,10,11,43,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s28;s29;s30;s31;s32;s33;s34s35;s26;s27;s37;s38;s39;s40;;;s5s6s41;s7s8s42;s43s44;d1;d2;d3;s1s43;s2s44;s3s47;s4;s4;s4;s5;s5;s5;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;s42;s43;s43;s44;s44;s45;s46;s47;/rC:;1,5.1962,0;-1.2321,2.5981,0;13.7224,-10.2321,0;6.366,12.4904,0;6,13.8564,0;-.3301,10.1603,0;1.0359,10.5263,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;12.8564,-9.7321,0;-1,-1.7321,0;2,6.9282,0;-2.9641,3.5981,0;11.9904,-9.2321,0;-.134,-2.2321,0;2.5,7.7942,0;-2.4641,4.4641,0;11.1244,-8.7321,0;.7321,-2.7321,0;3,8.6603,0;-1.9641,5.3301,0;10.2583,-8.2321,0;1.5981,-3.2321,0;3.5,9.5263,0;-1.4641,6.1962,0;9.3923,-7.7321,0;2.4641,-3.7321,0;8.5263,-7.2321,0;3.3301,-4.2321,0;7.6603,-6.7321,0;4.1962,-4.7321,0;6.7942,-6.2321,0;5.0622,-5.2321,0;5.9282,-5.7321,0;4,10.3923,0;-.9641,7.0622,0;4.5,11.2583,0;-.4641,7.9282,0;5,12.1244,0;.0359,8.7942,0;0,1.7321,0;1,3.4641,0;5.5,12.9904,0;.5359,9.6603,0;.5,2.5981,0;1,0,0;0,5.1962,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;13.9724,-9.799,0;13.4724,-10.6651,0;14.1554,-10.4821,0;6.116,12.0574,0;6.616,12.9234,0;6.799,12.2404,0;6.433,13.6064,0;5.567,14.1064,0;6.25,14.2894,0;-.5801,9.7272,0;-.0801,10.5933,0;-.7631,10.4103,0;.6029,10.7763,0;1.4689,10.2763,0;1.2859,10.9593,0;-.067,-1.116,0;-.933,-.616,0;1.067,6.3122,0;1.933,5.8122,0;-2.3481,2.6651,0;-1.8481,3.5311,0;12.6064,-10.1651,0;13.1064,-9.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;1.567,7.1782,0;2.433,6.6782,0;-3.3971,3.8481,0;-3.2141,3.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.116,-1.799,0;-.384,-2.6651,0;2.933,7.5442,0;2.067,8.0442,0;-2.0311,4.2141,0;-2.8971,4.7141,0;10.8744,-9.1651,0;11.3744,-8.299,0;.9821,-2.299,0;.4821,-3.1651,0;3.433,8.4103,0;2.567,8.9103,0;-1.5311,5.0801,0;-2.3971,5.5801,0;10.0083,-8.6651,0;10.5083,-7.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;3.933,9.2763,0;3.067,9.7763,0;-1.0311,5.9462,0;-1.8971,6.4462,0;9.1423,-8.1651,0;9.6423,-7.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;8.2763,-7.6651,0;8.7763,-6.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;7.4103,-7.1651,0;7.9103,-6.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;6.5442,-6.6651,0;7.0442,-5.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;5.6782,-6.1651,0;6.1782,-5.299,0;4.433,10.1423,0;3.567,10.6423,0;-.5311,6.8122,0;-1.3971,7.3122,0;4.933,11.0083,0;4.067,11.5083,0;-.0311,7.6782,0;-.8971,8.1782,0;5.433,11.8744,0;4.567,12.3744,0;.4689,8.5442,0;-.3971,9.0442,0;-.433,1.9821,0;.433,1.4821,0;.567,3.7141,0;1.433,3.2141,0;5.067,13.2404,0;.9689,9.4103,0;.933,2.3481,0;

Duplicates ChEBI178767

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178767.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178767.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178767.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	FBIYZCFVCIDXER-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	143
Number_Heavy_Atoms	53
Number_Rings	0
Number_Bonds	142
Rotat_Bonds	44
Unbranched_Chain	19
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	18.02
logP	14.5799
PSA	78.9
MR	231.898
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-477.18223
PM7_Total_Energy_ev	-8765.53165
PM7_Electronic_Energy_ev	-118851.6725
PM7_Dipole_Debye	2.02872
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.617
PM7_LUMO_Energy_ev	0.748
PM7_COSMO_Area_square_ang	797.89
PM7_COSMO_Volue_cubic_ang	1143.61
PM7_Electron_Affinity_ev	-0.748
PM7_Ionization_Energy_ev	10.617
PM7_Energy_Gap_ev	11.365
PM7_Global_Hardness_ev	5.6825
PM7_Global_Softness_ev	0.1759788825340959
PM7_Chemical_Potential_ev	-4.9345
PM7_Electronigativity_ev	4.9345
PM7_Back_Donation_Energy_ev	-1.420625
PM7_Electrophilicity_ev	2.1424804443466785
OPENEYE_Name	[(2~{S})-2,3-bis(10-methylundecanoyloxy)propyl] icosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCC(C)C
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCC(C)C
InChI	1/C47H90O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-32-37-45(48)51-40-44(53-47(50)39-34-29-24-22-26-31-36-43(4)5)41-52-46(49)38-33-28-23-21-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3
InChI_3D	1S/C47H90O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27-32-37-45(48)51-40-44(53-47(50)39-34-29-24-22-26-31-36-43(4)5)41-52-46(49)38-33-28-23-21-25-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1
AuxInfo	1/0/N:4,5,6,7,8,12,16,20,24,28,30,32,34,36,35,33,31,29,25,21,26,27,22,23,37,38,17,18,19,39,40,13,14,15,41,42,9,10,11,43,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s28;s29;s30;s31;s32;s33;s34s35;s26;s27;s37;s38;s39;s40;;;s5s6s41;s7s8s42;s43s44;d1;d2;d3;s1s43;s2s44;s3s47;s4;s4;s4;s5;s5;s5;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;s42;s43;s43;s44;s44;s45;s46;s47;/rC:;1,5.1962,0;-1.2321,2.5981,0;13.7224,-10.2321,0;6.366,12.4904,0;6,13.8564,0;-.3301,10.1603,0;1.0359,10.5263,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;12.8564,-9.7321,0;-1,-1.7321,0;2,6.9282,0;-2.9641,3.5981,0;11.9904,-9.2321,0;-.134,-2.2321,0;2.5,7.7942,0;-2.4641,4.4641,0;11.1244,-8.7321,0;.7321,-2.7321,0;3,8.6603,0;-1.9641,5.3301,0;10.2583,-8.2321,0;1.5981,-3.2321,0;3.5,9.5263,0;-1.4641,6.1962,0;9.3923,-7.7321,0;2.4641,-3.7321,0;8.5263,-7.2321,0;3.3301,-4.2321,0;7.6603,-6.7321,0;4.1962,-4.7321,0;6.7942,-6.2321,0;5.0622,-5.2321,0;5.9282,-5.7321,0;4,10.3923,0;-.9641,7.0622,0;4.5,11.2583,0;-.4641,7.9282,0;5,12.1244,0;.0359,8.7942,0;0,1.7321,0;1,3.4641,0;5.5,12.9904,0;.5359,9.6603,0;.5,2.5981,0;1,0,0;0,5.1962,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;13.9724,-9.799,0;13.4724,-10.6651,0;14.1554,-10.4821,0;6.116,12.0574,0;6.616,12.9234,0;6.799,12.2404,0;6.433,13.6064,0;5.567,14.1064,0;6.25,14.2894,0;-.5801,9.7272,0;-.0801,10.5933,0;-.7631,10.4103,0;.6029,10.7763,0;1.4689,10.2763,0;1.2859,10.9593,0;-.067,-1.116,0;-.933,-.616,0;1.067,6.3122,0;1.933,5.8122,0;-2.3481,2.6651,0;-1.8481,3.5311,0;12.6064,-10.1651,0;13.1064,-9.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;1.567,7.1782,0;2.433,6.6782,0;-3.3971,3.8481,0;-3.2141,3.1651,0;11.7404,-9.6651,0;12.2404,-8.799,0;.116,-1.799,0;-.384,-2.6651,0;2.933,7.5442,0;2.067,8.0442,0;-2.0311,4.2141,0;-2.8971,4.7141,0;10.8744,-9.1651,0;11.3744,-8.299,0;.9821,-2.299,0;.4821,-3.1651,0;3.433,8.4103,0;2.567,8.9103,0;-1.5311,5.0801,0;-2.3971,5.5801,0;10.0083,-8.6651,0;10.5083,-7.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;3.933,9.2763,0;3.067,9.7763,0;-1.0311,5.9462,0;-1.8971,6.4462,0;9.1423,-8.1651,0;9.6423,-7.299,0;2.7141,-3.299,0;2.2141,-4.1651,0;8.2763,-7.6651,0;8.7763,-6.799,0;3.5801,-3.799,0;3.0801,-4.6651,0;7.4103,-7.1651,0;7.9103,-6.299,0;4.4462,-4.299,0;3.9462,-5.1651,0;6.5442,-6.6651,0;7.0442,-5.799,0;5.3122,-4.799,0;4.8122,-5.6651,0;5.6782,-6.1651,0;6.1782,-5.299,0;4.433,10.1423,0;3.567,10.6423,0;-.5311,6.8122,0;-1.3971,7.3122,0;4.933,11.0083,0;4.067,11.5083,0;-.0311,7.6782,0;-.8971,8.1782,0;5.433,11.8744,0;4.567,12.3744,0;.4689,8.5442,0;-.3971,9.0442,0;-.433,1.9821,0;.433,1.4821,0;.567,3.7141,0;1.433,3.2141,0;5.067,13.2404,0;.9689,9.4103,0;.933,2.3481,0;
Duplicates	ChEBI178767
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178767.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178767.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178767.sdf