CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178811 (94905)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey BUUKFJGRNVVKEQ-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 18

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 -481.41592

PM7_Total_Energy_ev -8765.34386

PM7_Electronic_Energy_ev -128596.20734

PM7_Dipole_Debye 2.1424

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.671

PM7_LUMO_Energy_ev 0.849

PM7_COSMO_Area_square_ang 693.61

PM7_COSMO_Volue_cubic_ang 1172.13

PM7_Electron_Affinity_ev -0.849

PM7_Ionization_Energy_ev 10.671

PM7_Energy_Gap_ev 11.52

PM7_Global_Hardness_ev 5.76

PM7_Global_Softness_ev 0.1736111111111111

PM7_Chemical_Potential_ev -4.911

PM7_Electronigativity_ev 4.911

PM7_Back_Donation_Energy_ev -1.44

PM7_Electrophilicity_ev 2.09356953125

OPENEYE_Name [(2~{S})-3-(12-methyltridecanoyloxy)-2-octanoyloxy-propyl] 20-methylhenicosanoate

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

Canonical_SMILES CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C

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

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

AuxInfo 1/0/N:4,7,8,5,6,12,16,20,30,29,31,28,32,27,33,25,34,23,26,24,36,35,21,22,19,38,37,17,18,40,39,13,14,15,42,41,9,10,11,43,44,46,45,47,1,2,3,48,49,50,51,52,53/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16s19;s17;s18;s21;s22;s23;s24;s25;s27;s28;s29;s30;s31;s32;s33;s26;s34;s35;s36;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:;2.5,4.3301,0;-1.2321,2.5981,0;-7.2942,6.0981,0;7.134,14.3564,0;8.5,14.7224,0;-15.2224,7.634,0;-16.5885,7.2679,0;-.5,-.866,0;3,5.1962,0;-2.0981,3.0981,0;-6.4282,5.5981,0;-1,-1.7321,0;3.5,6.0622,0;-2.9641,3.5981,0;-5.5622,5.0981,0;-1.866,-1.2321,0;4,6.9282,0;-3.8301,4.0981,0;-4.6962,4.5981,0;-2.7321,-.7321,0;4.5,7.7942,0;-3.5981,-.2321,0;5,8.6603,0;-4.4641,.268,0;5.5,9.5263,0;-5.3301,.768,0;-6.1962,1.268,0;-7.0622,1.768,0;-7.9282,2.268,0;-8.7942,2.768,0;-9.6603,3.268,0;-10.5263,3.7679,0;-11.3923,4.2679,0;6,10.3923,0;-12.2583,4.7679,0;6.5,11.2583,0;-13.1244,5.2679,0;7,12.1244,0;-13.9904,5.7679,0;7.5,12.9904,0;-14.8564,6.2679,0;0,1.7321,0;1,3.4641,0;8,13.8564,0;-15.7224,6.7679,0;.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;-7.5442,5.6651,0;-7.0442,6.5311,0;-7.7272,6.3481,0;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;-14.7894,7.384,0;-15.6554,7.884,0;-14.9724,8.067,0;-16.3385,7.701,0;-16.8385,6.8349,0;-17.0215,7.5179,0;-.067,-1.116,0;-.933,-.616,0;3.433,4.9462,0;2.567,5.4462,0;-1.8481,3.5311,0;-2.3481,2.6651,0;-6.1782,6.0311,0;-6.6782,5.1651,0;-1.25,-2.1651,0;-.567,-1.9821,0;3.933,5.8122,0;3.067,6.3122,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-5.3122,5.5311,0;-5.8122,4.6651,0;-2.116,-1.6651,0;-1.616,-.799,0;4.433,6.6782,0;3.567,7.1782,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-4.4462,5.0311,0;-4.9462,4.1651,0;-2.9821,-1.1651,0;-2.4821,-.299,0;4.933,7.5442,0;4.067,8.0442,0;-3.3481,.201,0;-3.8481,-.6651,0;5.433,8.4103,0;4.567,8.9103,0;-4.2141,.701,0;-4.7141,-.1651,0;5.933,9.2763,0;5.067,9.7763,0;-5.0801,1.201,0;-5.5801,.3349,0;-5.9462,1.701,0;-6.4462,.8349,0;-7.3122,1.3349,0;-6.8122,2.201,0;-7.6782,2.701,0;-8.1782,1.8349,0;-8.5442,3.201,0;-9.0442,2.3349,0;-9.4103,3.701,0;-9.9103,2.8349,0;-10.2763,4.201,0;-10.7763,3.3349,0;-11.1423,4.701,0;-11.6423,3.8349,0;6.433,10.1423,0;5.567,10.6423,0;-12.0083,5.201,0;-12.5083,4.3349,0;6.933,11.0083,0;6.067,11.5083,0;-12.8744,5.701,0;-13.3744,4.8349,0;7.433,11.8744,0;6.567,12.3744,0;-13.7404,6.201,0;-14.2404,5.3349,0;7.067,13.2404,0;7.933,12.7404,0;-14.6064,6.701,0;-15.1064,5.8349,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;.567,3.7141,0;8.433,13.6064,0;-15.9724,6.3349,0;.933,2.3481,0;

Duplicates ChEBI178811

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178811.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178811.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178811.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	BUUKFJGRNVVKEQ-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	18
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	-481.41592
PM7_Total_Energy_ev	-8765.34386
PM7_Electronic_Energy_ev	-128596.20734
PM7_Dipole_Debye	2.1424
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.671
PM7_LUMO_Energy_ev	0.849
PM7_COSMO_Area_square_ang	693.61
PM7_COSMO_Volue_cubic_ang	1172.13
PM7_Electron_Affinity_ev	-0.849
PM7_Ionization_Energy_ev	10.671
PM7_Energy_Gap_ev	11.52
PM7_Global_Hardness_ev	5.76
PM7_Global_Softness_ev	0.1736111111111111
PM7_Chemical_Potential_ev	-4.911
PM7_Electronigativity_ev	4.911
PM7_Back_Donation_Energy_ev	-1.44
PM7_Electrophilicity_ev	2.09356953125
OPENEYE_Name	[(2~{S})-3-(12-methyltridecanoyloxy)-2-octanoyloxy-propyl] 20-methylhenicosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCC(C)C)OCC(COC(=O)CCCCCCCCCCC(C)C)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCCCC(C)C
InChI	1/C47H90O6/c1-6-7-8-25-34-39-47(50)53-44(41-52-46(49)38-33-29-24-20-19-22-27-31-36-43(4)5)40-51-45(48)37-32-28-23-18-16-14-12-10-9-11-13-15-17-21-26-30-35-42(2)3/h42-44H,6-41H2,1-5H3
InChI_3D	1S/C47H90O6/c1-6-7-8-25-34-39-47(50)53-44(41-52-46(49)38-33-29-24-20-19-22-27-31-36-43(4)5)40-51-45(48)37-32-28-23-18-16-14-12-10-9-11-13-15-17-21-26-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1
AuxInfo	1/0/N:4,7,8,5,6,12,16,20,30,29,31,28,32,27,33,25,34,23,26,24,36,35,21,22,19,38,37,17,18,40,39,13,14,15,42,41,9,10,11,43,44,46,45,47,1,2,3,48,49,50,51,52,53/E:(2,3)(4,5)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16s19;s17;s18;s21;s22;s23;s24;s25;s27;s28;s29;s30;s31;s32;s33;s26;s34;s35;s36;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:;2.5,4.3301,0;-1.2321,2.5981,0;-7.2942,6.0981,0;7.134,14.3564,0;8.5,14.7224,0;-15.2224,7.634,0;-16.5885,7.2679,0;-.5,-.866,0;3,5.1962,0;-2.0981,3.0981,0;-6.4282,5.5981,0;-1,-1.7321,0;3.5,6.0622,0;-2.9641,3.5981,0;-5.5622,5.0981,0;-1.866,-1.2321,0;4,6.9282,0;-3.8301,4.0981,0;-4.6962,4.5981,0;-2.7321,-.7321,0;4.5,7.7942,0;-3.5981,-.2321,0;5,8.6603,0;-4.4641,.268,0;5.5,9.5263,0;-5.3301,.768,0;-6.1962,1.268,0;-7.0622,1.768,0;-7.9282,2.268,0;-8.7942,2.768,0;-9.6603,3.268,0;-10.5263,3.7679,0;-11.3923,4.2679,0;6,10.3923,0;-12.2583,4.7679,0;6.5,11.2583,0;-13.1244,5.2679,0;7,12.1244,0;-13.9904,5.7679,0;7.5,12.9904,0;-14.8564,6.2679,0;0,1.7321,0;1,3.4641,0;8,13.8564,0;-15.7224,6.7679,0;.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;-7.5442,5.6651,0;-7.0442,6.5311,0;-7.7272,6.3481,0;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;-14.7894,7.384,0;-15.6554,7.884,0;-14.9724,8.067,0;-16.3385,7.701,0;-16.8385,6.8349,0;-17.0215,7.5179,0;-.067,-1.116,0;-.933,-.616,0;3.433,4.9462,0;2.567,5.4462,0;-1.8481,3.5311,0;-2.3481,2.6651,0;-6.1782,6.0311,0;-6.6782,5.1651,0;-1.25,-2.1651,0;-.567,-1.9821,0;3.933,5.8122,0;3.067,6.3122,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-5.3122,5.5311,0;-5.8122,4.6651,0;-2.116,-1.6651,0;-1.616,-.799,0;4.433,6.6782,0;3.567,7.1782,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-4.4462,5.0311,0;-4.9462,4.1651,0;-2.9821,-1.1651,0;-2.4821,-.299,0;4.933,7.5442,0;4.067,8.0442,0;-3.3481,.201,0;-3.8481,-.6651,0;5.433,8.4103,0;4.567,8.9103,0;-4.2141,.701,0;-4.7141,-.1651,0;5.933,9.2763,0;5.067,9.7763,0;-5.0801,1.201,0;-5.5801,.3349,0;-5.9462,1.701,0;-6.4462,.8349,0;-7.3122,1.3349,0;-6.8122,2.201,0;-7.6782,2.701,0;-8.1782,1.8349,0;-8.5442,3.201,0;-9.0442,2.3349,0;-9.4103,3.701,0;-9.9103,2.8349,0;-10.2763,4.201,0;-10.7763,3.3349,0;-11.1423,4.701,0;-11.6423,3.8349,0;6.433,10.1423,0;5.567,10.6423,0;-12.0083,5.201,0;-12.5083,4.3349,0;6.933,11.0083,0;6.067,11.5083,0;-12.8744,5.701,0;-13.3744,4.8349,0;7.433,11.8744,0;6.567,12.3744,0;-13.7404,6.201,0;-14.2404,5.3349,0;7.067,13.2404,0;7.933,12.7404,0;-14.6064,6.701,0;-15.1064,5.8349,0;.433,1.4821,0;-.433,1.9821,0;1.433,3.2141,0;.567,3.7141,0;8.433,13.6064,0;-15.9724,6.3349,0;.933,2.3481,0;
Duplicates	ChEBI178811
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178811.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178811.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178811.sdf