CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178934 (95001)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey MBQHJBCKLBRULF-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 16

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 -481.3661

PM7_Total_Energy_ev -8765.7207

PM7_Electronic_Energy_ev -117347.27135

PM7_Dipole_Debye 4.19503

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.721

PM7_LUMO_Energy_ev 0.87

PM7_COSMO_Area_square_ang 799.12

PM7_COSMO_Volue_cubic_ang 1112.48

PM7_Electron_Affinity_ev -0.87

PM7_Ionization_Energy_ev 10.721

PM7_Energy_Gap_ev 11.591

PM7_Global_Hardness_ev 5.7955

PM7_Global_Softness_ev 0.1725476662928134

PM7_Chemical_Potential_ev -4.9255

PM7_Electronigativity_ev 4.9255

PM7_Back_Donation_Energy_ev -1.448875

PM7_Electrophilicity_ev 2.093050664308515

OPENEYE_Name [(2~{S})-3-(14-methylpentadecanoyloxy)-2-octanoyloxy-propyl] 18-methylnonadecanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCC(C)C)OCC(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC

Canonical_SMILES CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)C

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

AuxInfo 1/0/N:4,7,8,5,6,12,16,20,30,29,31,27,32,25,28,26,34,33,23,24,36,35,21,22,19,38,37,17,18,40,39,13,14,15,42,41,9,10,11,43,44,46,45,47,1,2,3,48,49,50,51,52,53/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;s26;s27;s29;s30;s31;s28;s32;s33;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:;-5,1.7321,0;-1.634,2.366,0;-1.634,9.366,0;-18,2.7321,0;-19,1.7321,0;8.7583,-10.8301,0;10.1244,-10.4641,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,8.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-1.634,7.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-1.634,6.366,0;-2,-3.4641,0;-9,1.7321,0;-1.134,-3.9641,0;-10,1.7321,0;-.268,-4.4641,0;-11,1.7321,0;.5981,-4.9641,0;-12,1.7321,0;1.4641,-5.4641,0;2.3301,-5.9641,0;3.1962,-6.4641,0;4.0622,-6.9641,0;-13,1.7321,0;4.9282,-7.4641,0;-14,1.7321,0;5.7942,-7.9641,0;-15,1.7321,0;6.6603,-8.4641,0;-16,1.7321,0;7.5263,-8.9641,0;-17,1.7321,0;8.3923,-9.4641,0;-1.5,.866,0;-3.5,.866,0;-18,1.7321,0;9.2583,-9.9641,0;-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;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-17.5,2.7321,0;-18.5,2.7321,0;-18,3.2321,0;-19,2.2321,0;-19,1.2321,0;-19.5,1.7321,0;9.1913,-11.0801,0;8.3253,-10.5801,0;8.5083,-11.2631,0;9.8744,-10.8971,0;10.3744,-10.0311,0;10.5574,-10.7141,0;-.067,-1.116,0;-.933,-.616,0;-6,1.2321,0;-6,2.2321,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,8.366,0;-2.134,8.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7,2.2321,0;-7,1.2321,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,7.366,0;-1.134,7.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,6.366,0;-1.134,6.366,0;-2.25,-3.8971,0;-2.433,-3.2141,0;-9,2.2321,0;-9,1.2321,0;-.884,-3.5311,0;-1.384,-4.3971,0;-10,2.2321,0;-10,1.2321,0;-.0179,-4.0311,0;-.518,-4.8971,0;-11,1.2321,0;-11,2.2321,0;.8481,-4.5311,0;.3481,-5.3971,0;-12,1.2321,0;-12,2.2321,0;1.2141,-5.8971,0;1.7141,-5.0311,0;2.0801,-6.3971,0;2.5801,-5.5311,0;2.9462,-6.8971,0;3.4462,-6.0311,0;3.8122,-7.3971,0;4.3122,-6.5311,0;-13,1.2321,0;-13,2.2321,0;4.6782,-7.8971,0;5.1782,-7.0311,0;-14,1.2321,0;-14,2.2321,0;5.5442,-8.3971,0;6.0442,-7.5311,0;-15,1.2321,0;-15,2.2321,0;6.4103,-8.8971,0;6.9103,-8.0311,0;-16,2.2321,0;-16,1.2321,0;7.2763,-9.3971,0;7.7763,-8.5311,0;-17,2.2321,0;-17,1.2321,0;8.1423,-9.8971,0;8.6423,-9.0311,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-18,1.2321,0;9.5083,-9.5311,0;-2.5,.366,0;

Duplicates ChEBI178934

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178934.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178934.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178934.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	MBQHJBCKLBRULF-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	16
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	-481.3661
PM7_Total_Energy_ev	-8765.7207
PM7_Electronic_Energy_ev	-117347.27135
PM7_Dipole_Debye	4.19503
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.721
PM7_LUMO_Energy_ev	0.87
PM7_COSMO_Area_square_ang	799.12
PM7_COSMO_Volue_cubic_ang	1112.48
PM7_Electron_Affinity_ev	-0.87
PM7_Ionization_Energy_ev	10.721
PM7_Energy_Gap_ev	11.591
PM7_Global_Hardness_ev	5.7955
PM7_Global_Softness_ev	0.1725476662928134
PM7_Chemical_Potential_ev	-4.9255
PM7_Electronigativity_ev	4.9255
PM7_Back_Donation_Energy_ev	-1.448875
PM7_Electrophilicity_ev	2.093050664308515
OPENEYE_Name	[(2~{S})-3-(14-methylpentadecanoyloxy)-2-octanoyloxy-propyl] 18-methylnonadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCC(C)C)OCC(COC(=O)CCCCCCCCCCCCC(C)C)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCCCCCC(C)C
InChI	1/C47H90O6/c1-6-7-8-25-34-39-47(50)53-44(41-52-46(49)38-33-29-24-20-16-15-18-22-27-31-36-43(4)5)40-51-45(48)37-32-28-23-19-14-12-10-9-11-13-17-21-26-30-35-42(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)38-33-29-24-20-16-15-18-22-27-31-36-43(4)5)40-51-45(48)37-32-28-23-19-14-12-10-9-11-13-17-21-26-30-35-42(2)3/h42-44H,6-41H2,1-5H3/t44-/m0/s1
AuxInfo	1/0/N:4,7,8,5,6,12,16,20,30,29,31,27,32,25,28,26,34,33,23,24,36,35,21,22,19,38,37,17,18,40,39,13,14,15,42,41,9,10,11,43,44,46,45,47,1,2,3,48,49,50,51,52,53/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;s26;s27;s29;s30;s31;s28;s32;s33;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:;-5,1.7321,0;-1.634,2.366,0;-1.634,9.366,0;-18,2.7321,0;-19,1.7321,0;8.7583,-10.8301,0;10.1244,-10.4641,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,8.366,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-1.634,7.366,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-1.634,6.366,0;-2,-3.4641,0;-9,1.7321,0;-1.134,-3.9641,0;-10,1.7321,0;-.268,-4.4641,0;-11,1.7321,0;.5981,-4.9641,0;-12,1.7321,0;1.4641,-5.4641,0;2.3301,-5.9641,0;3.1962,-6.4641,0;4.0622,-6.9641,0;-13,1.7321,0;4.9282,-7.4641,0;-14,1.7321,0;5.7942,-7.9641,0;-15,1.7321,0;6.6603,-8.4641,0;-16,1.7321,0;7.5263,-8.9641,0;-17,1.7321,0;8.3923,-9.4641,0;-1.5,.866,0;-3.5,.866,0;-18,1.7321,0;9.2583,-9.9641,0;-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;-2.134,9.366,0;-1.134,9.366,0;-1.634,9.866,0;-17.5,2.7321,0;-18.5,2.7321,0;-18,3.2321,0;-19,2.2321,0;-19,1.2321,0;-19.5,1.7321,0;9.1913,-11.0801,0;8.3253,-10.5801,0;8.5083,-11.2631,0;9.8744,-10.8971,0;10.3744,-10.0311,0;10.5574,-10.7141,0;-.067,-1.116,0;-.933,-.616,0;-6,1.2321,0;-6,2.2321,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,8.366,0;-2.134,8.366,0;-.567,-1.9821,0;-1.433,-1.4821,0;-7,2.2321,0;-7,1.2321,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,7.366,0;-1.134,7.366,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,6.366,0;-1.134,6.366,0;-2.25,-3.8971,0;-2.433,-3.2141,0;-9,2.2321,0;-9,1.2321,0;-.884,-3.5311,0;-1.384,-4.3971,0;-10,2.2321,0;-10,1.2321,0;-.0179,-4.0311,0;-.518,-4.8971,0;-11,1.2321,0;-11,2.2321,0;.8481,-4.5311,0;.3481,-5.3971,0;-12,1.2321,0;-12,2.2321,0;1.2141,-5.8971,0;1.7141,-5.0311,0;2.0801,-6.3971,0;2.5801,-5.5311,0;2.9462,-6.8971,0;3.4462,-6.0311,0;3.8122,-7.3971,0;4.3122,-6.5311,0;-13,1.2321,0;-13,2.2321,0;4.6782,-7.8971,0;5.1782,-7.0311,0;-14,1.2321,0;-14,2.2321,0;5.5442,-8.3971,0;6.0442,-7.5311,0;-15,1.2321,0;-15,2.2321,0;6.4103,-8.8971,0;6.9103,-8.0311,0;-16,2.2321,0;-16,1.2321,0;7.2763,-9.3971,0;7.7763,-8.5311,0;-17,2.2321,0;-17,1.2321,0;8.1423,-9.8971,0;8.6423,-9.0311,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-18,1.2321,0;9.5083,-9.5311,0;-2.5,.366,0;
Duplicates	ChEBI178934
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178934.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178934.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178934.sdf