CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178944 (95005)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey SPOUPMOLABFCDX-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 -477.65238

PM7_Total_Energy_ev -8765.56859

PM7_Electronic_Energy_ev -117769.01295

PM7_Dipole_Debye 2.69946

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.646

PM7_LUMO_Energy_ev 0.843

PM7_COSMO_Area_square_ang 805.23

PM7_COSMO_Volue_cubic_ang 1137.49

PM7_Electron_Affinity_ev -0.843

PM7_Ionization_Energy_ev 10.646

PM7_Energy_Gap_ev 11.489

PM7_Global_Hardness_ev 5.7445

PM7_Global_Softness_ev 0.17407955435634084

PM7_Chemical_Potential_ev -4.9015

PM7_Electronigativity_ev 4.9015

PM7_Back_Donation_Energy_ev -1.436125

PM7_Electrophilicity_ev 2.0911047306118897

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

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

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

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

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

AuxInfo 1/0/N:5,4,6,7,12,11,17,16,22,21,27,26,32,31,34,36,38,40,39,37,35,33,30,28,23,25,29,24,41,18,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s30;s27;s28;s32;s33;s34;s35;s36;s37;s38s39;s29;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:;-5,1.7321,0;-1.634,2.366,0;-1.634,13.366,0;13.7224,-10.2321,0;-7,-6.2679,0;-6,-7.2679,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,12.366,0;12.8564,-9.7321,0;-1,-1.7321,0;-6,.7321,0;-1.634,4.366,0;-1.634,11.366,0;11.9904,-9.2321,0;-.134,-2.2321,0;-6,-.2679,0;-1.634,5.366,0;-1.634,10.366,0;11.1244,-8.7321,0;.7321,-2.7321,0;-6,-1.2679,0;-1.634,6.366,0;-1.634,9.366,0;10.2583,-8.2321,0;1.5981,-3.2321,0;-6,-2.2679,0;-1.634,7.366,0;-1.634,8.366,0;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;-6,-3.2679,0;-6,-4.2679,0;-6,-5.2679,0;-1.5,.866,0;-3.5,.866,0;-6,-6.2679,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;13.9724,-9.799,0;13.4724,-10.6651,0;14.1554,-10.4821,0;-7,-5.7679,0;-7,-6.7679,0;-7.5,-6.268,0;-6.5,-7.2679,0;-5.5,-7.2679,0;-6,-7.7679,0;-.067,-1.116,0;-.933,-.616,0;-6.5,1.7321,0;-6,2.2321,0;-1.134,3.366,0;-2.134,3.366,0;-2.134,12.366,0;-1.134,12.366,0;12.6064,-10.1651,0;13.1064,-9.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;-6.5,.7321,0;-5.5,.7321,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,11.366,0;-1.134,11.366,0;11.7404,-9.6651,0;12.2404,-8.799,0;.116,-1.799,0;-.384,-2.6651,0;-6.5,-.2679,0;-5.5,-.2679,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,10.366,0;-1.134,10.366,0;10.8744,-9.1651,0;11.3744,-8.299,0;.9821,-2.299,0;.4821,-3.1651,0;-6.5,-1.2679,0;-5.5,-1.2679,0;-1.134,6.366,0;-2.134,6.366,0;-2.134,9.366,0;-1.134,9.366,0;10.0083,-8.6651,0;10.5083,-7.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;-6.5,-2.2679,0;-5.5,-2.2679,0;-1.134,7.366,0;-2.134,7.366,0;-2.134,8.366,0;-1.134,8.366,0;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;-6.5,-3.2679,0;-5.5,-3.2679,0;-6.5,-4.2679,0;-5.5,-4.2679,0;-6.5,-5.2679,0;-5.5,-5.2679,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-5.5,-6.2679,0;-2.5,.366,0;

Duplicates ChEBI178944

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178944.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178944.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178944.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	SPOUPMOLABFCDX-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	-477.65238
PM7_Total_Energy_ev	-8765.56859
PM7_Electronic_Energy_ev	-117769.01295
PM7_Dipole_Debye	2.69946
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.646
PM7_LUMO_Energy_ev	0.843
PM7_COSMO_Area_square_ang	805.23
PM7_COSMO_Volue_cubic_ang	1137.49
PM7_Electron_Affinity_ev	-0.843
PM7_Ionization_Energy_ev	10.646
PM7_Energy_Gap_ev	11.489
PM7_Global_Hardness_ev	5.7445
PM7_Global_Softness_ev	0.17407955435634084
PM7_Chemical_Potential_ev	-4.9015
PM7_Electronigativity_ev	4.9015
PM7_Back_Donation_Energy_ev	-1.436125
PM7_Electrophilicity_ev	2.0911047306118897
OPENEYE_Name	[(2~{S})-2-dodecanoyloxy-3-(10-methylundecanoyloxy)propyl] icosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCC)COC(=O)CCCCCCCCC(C)C
InChI	1/C47H90O6/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-30-34-38-45(48)51-41-44(53-47(50)40-36-32-26-23-14-12-10-8-6-2)42-52-46(49)39-35-31-28-27-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3
InChI_3D	1S/C47H90O6/c1-5-7-9-11-13-15-16-17-18-19-20-21-22-24-25-30-34-38-45(48)51-41-44(53-47(50)40-36-32-26-23-14-12-10-8-6-2)42-52-46(49)39-35-31-28-27-29-33-37-43(3)4/h43-44H,5-42H2,1-4H3/t44-/m0/s1
AuxInfo	1/0/N:5,4,6,7,12,11,17,16,22,21,27,26,32,31,34,36,38,40,39,37,35,33,30,28,23,25,29,24,41,18,19,20,42,13,14,15,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/E:(3,4)/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26s30;s27;s28;s32;s33;s34;s35;s36;s37;s38s39;s29;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:;-5,1.7321,0;-1.634,2.366,0;-1.634,13.366,0;13.7224,-10.2321,0;-7,-6.2679,0;-6,-7.2679,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,12.366,0;12.8564,-9.7321,0;-1,-1.7321,0;-6,.7321,0;-1.634,4.366,0;-1.634,11.366,0;11.9904,-9.2321,0;-.134,-2.2321,0;-6,-.2679,0;-1.634,5.366,0;-1.634,10.366,0;11.1244,-8.7321,0;.7321,-2.7321,0;-6,-1.2679,0;-1.634,6.366,0;-1.634,9.366,0;10.2583,-8.2321,0;1.5981,-3.2321,0;-6,-2.2679,0;-1.634,7.366,0;-1.634,8.366,0;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;-6,-3.2679,0;-6,-4.2679,0;-6,-5.2679,0;-1.5,.866,0;-3.5,.866,0;-6,-6.2679,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-.7679,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-1.134,13.366,0;-2.134,13.366,0;-1.634,13.866,0;13.9724,-9.799,0;13.4724,-10.6651,0;14.1554,-10.4821,0;-7,-5.7679,0;-7,-6.7679,0;-7.5,-6.268,0;-6.5,-7.2679,0;-5.5,-7.2679,0;-6,-7.7679,0;-.067,-1.116,0;-.933,-.616,0;-6.5,1.7321,0;-6,2.2321,0;-1.134,3.366,0;-2.134,3.366,0;-2.134,12.366,0;-1.134,12.366,0;12.6064,-10.1651,0;13.1064,-9.299,0;-1.433,-1.4821,0;-1.25,-2.1651,0;-6.5,.7321,0;-5.5,.7321,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,11.366,0;-1.134,11.366,0;11.7404,-9.6651,0;12.2404,-8.799,0;.116,-1.799,0;-.384,-2.6651,0;-6.5,-.2679,0;-5.5,-.2679,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,10.366,0;-1.134,10.366,0;10.8744,-9.1651,0;11.3744,-8.299,0;.9821,-2.299,0;.4821,-3.1651,0;-6.5,-1.2679,0;-5.5,-1.2679,0;-1.134,6.366,0;-2.134,6.366,0;-2.134,9.366,0;-1.134,9.366,0;10.0083,-8.6651,0;10.5083,-7.799,0;1.8481,-2.799,0;1.3481,-3.6651,0;-6.5,-2.2679,0;-5.5,-2.2679,0;-1.134,7.366,0;-2.134,7.366,0;-2.134,8.366,0;-1.134,8.366,0;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;-6.5,-3.2679,0;-5.5,-3.2679,0;-6.5,-4.2679,0;-5.5,-4.2679,0;-6.5,-5.2679,0;-5.5,-5.2679,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-5.5,-6.2679,0;-2.5,.366,0;
Duplicates	ChEBI178944
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178944.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178944.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178944.sdf