CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178904 (94976)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey VMCIOKZTSWNNQN-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 45

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 18.26

logP 14.724

PSA 78.9

MR 231.898

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -481.89223

PM7_Total_Energy_ev -8765.51065

PM7_Electronic_Energy_ev -124147.51377

PM7_Dipole_Debye 3.58231

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.584

PM7_LUMO_Energy_ev 0.863

PM7_COSMO_Area_square_ang 740.76

PM7_COSMO_Volue_cubic_ang 1139.64

PM7_Electron_Affinity_ev -0.863

PM7_Ionization_Energy_ev 10.584

PM7_Energy_Gap_ev 11.447

PM7_Global_Hardness_ev 5.7235

PM7_Global_Softness_ev 0.1747182667947934

PM7_Chemical_Potential_ev -4.8605

PM7_Electronigativity_ev 4.8605

PM7_Back_Donation_Energy_ev -1.430875

PM7_Electrophilicity_ev 2.0638123744212455

OPENEYE_Name [(1~{S})-1-(decanoyloxymethyl)-2-(12-methyltridecanoyloxy)ethyl] icosanoate

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

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

InChI 1/C47H90O6/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-28-32-36-40-47(50)53-44(41-51-45(48)38-34-30-25-12-10-8-6-2)42-52-46(49)39-35-31-27-24-23-26-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3

InChI_3D 1S/C47H90O6/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-28-32-36-40-47(50)53-44(41-51-45(48)38-34-30-25-12-10-8-6-2)42-52-46(49)39-35-31-27-24-23-26-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m0/s1

AuxInfo 1/0/N:5,4,6,7,12,11,17,16,22,21,27,26,30,33,35,37,39,38,36,34,32,29,31,28,23,40,24,25,41,18,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s25;s27;s28;s29;s30;s32;s33;s34;s35;s36;s37s38;s31;s40;s41;s42;;;s6s7s43;s44s45;d1;d2;d3;s1s44;s2s45;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s47;/rC:;2.5,4.3301,0;-1.2321,2.5981,0;-4.5,-7.7942,0;-11.0981,-12.4904,0;7.134,14.3564,0;8.5,14.7224,0;-.5,-.866,0;3,5.1962,0;-2.0981,3.0981,0;-4,-6.9282,0;-10.5981,-11.6244,0;-1,-1.7321,0;3.5,6.0622,0;-2.5981,2.2321,0;-3.5,-6.0622,0;-10.0981,-10.7583,0;-1.5,-2.5981,0;4,6.9282,0;-3.0981,1.366,0;-3,-5.1962,0;-9.5981,-9.8923,0;-2,-3.4641,0;4.5,7.7942,0;-3.5981,.5,0;-2.5,-4.3301,0;-9.0981,-9.0263,0;5,8.6603,0;-4.0981,-.366,0;-8.5981,-8.1603,0;5.5,9.5263,0;-4.5981,-1.2321,0;-8.0981,-7.2942,0;-5.0981,-2.0981,0;-7.5981,-6.4282,0;-5.5981,-2.9641,0;-7.0981,-5.5622,0;-6.0981,-3.8301,0;-6.5981,-4.6962,0;6,10.3923,0;6.5,11.2583,0;7,12.1244,0;7.5,12.9904,0;0,1.7321,0;1,3.4641,0;8,13.8564,0;.5,2.5981,0;1,0,0;3,3.4641,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-10.6651,-12.7404,0;-11.5311,-12.2404,0;-11.3481,-12.9234,0;6.884,13.9234,0;7.384,14.7894,0;6.701,14.6064,0;8.067,14.9724,0;8.933,14.4724,0;8.75,15.1554,0;-.067,-1.116,0;-.933,-.616,0;3.433,4.9462,0;2.567,5.4462,0;-2.5311,3.3481,0;-1.8481,3.5311,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-11.0311,-11.3744,0;-10.1651,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.933,5.8122,0;3.067,6.3122,0;-2.1651,1.9821,0;-3.0311,2.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-10.5311,-10.5083,0;-9.6651,-11.0083,0;-1.933,-2.3481,0;-1.067,-2.8481,0;4.433,6.6782,0;3.567,7.1782,0;-2.6651,1.116,0;-3.5311,1.616,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-10.0311,-9.6423,0;-9.1651,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;4.933,7.5442,0;4.067,8.0442,0;-3.1651,.25,0;-4.0311,.75,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-9.5311,-8.7763,0;-8.6651,-9.2763,0;5.433,8.4103,0;4.567,8.9103,0;-3.6651,-.616,0;-4.5311,-.116,0;-9.0311,-7.9103,0;-8.1651,-8.4103,0;5.933,9.2763,0;5.067,9.7763,0;-4.1651,-1.4821,0;-5.0311,-.9821,0;-8.5311,-7.0442,0;-7.6651,-7.5442,0;-4.6651,-2.3481,0;-5.5311,-1.8481,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;-5.1651,-3.2141,0;-6.0311,-2.7141,0;-7.5311,-5.3122,0;-6.6651,-5.8122,0;-5.6651,-4.0801,0;-6.5311,-3.5801,0;-7.0311,-4.4461,0;-6.1651,-4.9462,0;6.433,10.1423,0;5.567,10.6423,0;6.933,11.0083,0;6.067,11.5083,0;7.433,11.8744,0;6.567,12.3744,0;7.067,13.2404,0;7.933,12.7404,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;.567,3.7141,0;8.433,13.6064,0;.933,2.3481,0;

Duplicates ChEBI178904

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178904.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178904.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178904.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	VMCIOKZTSWNNQN-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	45
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	18.26
logP	14.724
PSA	78.9
MR	231.898
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-481.89223
PM7_Total_Energy_ev	-8765.51065
PM7_Electronic_Energy_ev	-124147.51377
PM7_Dipole_Debye	3.58231
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.584
PM7_LUMO_Energy_ev	0.863
PM7_COSMO_Area_square_ang	740.76
PM7_COSMO_Volue_cubic_ang	1139.64
PM7_Electron_Affinity_ev	-0.863
PM7_Ionization_Energy_ev	10.584
PM7_Energy_Gap_ev	11.447
PM7_Global_Hardness_ev	5.7235
PM7_Global_Softness_ev	0.1747182667947934
PM7_Chemical_Potential_ev	-4.8605
PM7_Electronigativity_ev	4.8605
PM7_Back_Donation_Energy_ev	-1.430875
PM7_Electrophilicity_ev	2.0638123744212455
OPENEYE_Name	[(1~{S})-1-(decanoyloxymethyl)-2-(12-methyltridecanoyloxy)ethyl] icosanoate
SMILES	C(=O)(CCCCCCCCC)OCC(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCCCC
InChI	1/C47H90O6/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-28-32-36-40-47(50)53-44(41-51-45(48)38-34-30-25-12-10-8-6-2)42-52-46(49)39-35-31-27-24-23-26-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3
InChI_3D	1S/C47H90O6/c1-5-7-9-11-13-14-15-16-17-18-19-20-21-22-28-32-36-40-47(50)53-44(41-51-45(48)38-34-30-25-12-10-8-6-2)42-52-46(49)39-35-31-27-24-23-26-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m0/s1
AuxInfo	1/0/N:5,4,6,7,12,11,17,16,22,21,27,26,30,33,35,37,39,38,36,34,32,29,31,28,23,40,24,25,41,18,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21s23;s22;s24;s25;s27;s28;s29;s30;s32;s33;s34;s35;s36;s37s38;s31;s40;s41;s42;;;s6s7s43;s44s45;d1;d2;d3;s1s44;s2s45;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;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;s47;/rC:;2.5,4.3301,0;-1.2321,2.5981,0;-4.5,-7.7942,0;-11.0981,-12.4904,0;7.134,14.3564,0;8.5,14.7224,0;-.5,-.866,0;3,5.1962,0;-2.0981,3.0981,0;-4,-6.9282,0;-10.5981,-11.6244,0;-1,-1.7321,0;3.5,6.0622,0;-2.5981,2.2321,0;-3.5,-6.0622,0;-10.0981,-10.7583,0;-1.5,-2.5981,0;4,6.9282,0;-3.0981,1.366,0;-3,-5.1962,0;-9.5981,-9.8923,0;-2,-3.4641,0;4.5,7.7942,0;-3.5981,.5,0;-2.5,-4.3301,0;-9.0981,-9.0263,0;5,8.6603,0;-4.0981,-.366,0;-8.5981,-8.1603,0;5.5,9.5263,0;-4.5981,-1.2321,0;-8.0981,-7.2942,0;-5.0981,-2.0981,0;-7.5981,-6.4282,0;-5.5981,-2.9641,0;-7.0981,-5.5622,0;-6.0981,-3.8301,0;-6.5981,-4.6962,0;6,10.3923,0;6.5,11.2583,0;7,12.1244,0;7.5,12.9904,0;0,1.7321,0;1,3.4641,0;8,13.8564,0;.5,2.5981,0;1,0,0;3,3.4641,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-4.75,-8.2272,0;-10.6651,-12.7404,0;-11.5311,-12.2404,0;-11.3481,-12.9234,0;6.884,13.9234,0;7.384,14.7894,0;6.701,14.6064,0;8.067,14.9724,0;8.933,14.4724,0;8.75,15.1554,0;-.067,-1.116,0;-.933,-.616,0;3.433,4.9462,0;2.567,5.4462,0;-2.5311,3.3481,0;-1.8481,3.5311,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-11.0311,-11.3744,0;-10.1651,-11.8744,0;-.567,-1.9821,0;-1.433,-1.4821,0;3.933,5.8122,0;3.067,6.3122,0;-2.1651,1.9821,0;-3.0311,2.4821,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-10.5311,-10.5083,0;-9.6651,-11.0083,0;-1.933,-2.3481,0;-1.067,-2.8481,0;4.433,6.6782,0;3.567,7.1782,0;-2.6651,1.116,0;-3.5311,1.616,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-10.0311,-9.6423,0;-9.1651,-10.1423,0;-1.567,-3.7141,0;-2.433,-3.2141,0;4.933,7.5442,0;4.067,8.0442,0;-3.1651,.25,0;-4.0311,.75,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-9.5311,-8.7763,0;-8.6651,-9.2763,0;5.433,8.4103,0;4.567,8.9103,0;-3.6651,-.616,0;-4.5311,-.116,0;-9.0311,-7.9103,0;-8.1651,-8.4103,0;5.933,9.2763,0;5.067,9.7763,0;-4.1651,-1.4821,0;-5.0311,-.9821,0;-8.5311,-7.0442,0;-7.6651,-7.5442,0;-4.6651,-2.3481,0;-5.5311,-1.8481,0;-8.0311,-6.1782,0;-7.1651,-6.6782,0;-5.1651,-3.2141,0;-6.0311,-2.7141,0;-7.5311,-5.3122,0;-6.6651,-5.8122,0;-5.6651,-4.0801,0;-6.5311,-3.5801,0;-7.0311,-4.4461,0;-6.1651,-4.9462,0;6.433,10.1423,0;5.567,10.6423,0;6.933,11.0083,0;6.067,11.5083,0;7.433,11.8744,0;6.567,12.3744,0;7.067,13.2404,0;7.933,12.7404,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;.567,3.7141,0;8.433,13.6064,0;.933,2.3481,0;
Duplicates	ChEBI178904
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178904.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178904.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178904.sdf