CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178877_s0 (94957)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey OGBAUSXXRORLKT-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 20

Chiral_Centers 2

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 -480.51707

PM7_Total_Energy_ev -8765.53867

PM7_Electronic_Energy_ev -124363.53584

PM7_Dipole_Debye 4.2259

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.697

PM7_LUMO_Energy_ev 0.896

PM7_COSMO_Area_square_ang 773.63

PM7_COSMO_Volue_cubic_ang 1142.1

PM7_Electron_Affinity_ev -0.896

PM7_Ionization_Energy_ev 10.697

PM7_Energy_Gap_ev 11.593

PM7_Global_Hardness_ev 5.7965

PM7_Global_Softness_ev 0.17251789873199344

PM7_Chemical_Potential_ev -4.9005

PM7_Electronigativity_ev 4.9005

PM7_Back_Donation_Energy_ev -1.449125

PM7_Electrophilicity_ev 2.071500064694212

OPENEYE_Name [(2~{S})-2-decanoyloxy-3-[(10~{R})-10-methyldodecanoyl]oxy-propyl] henicosanoate

SMILES C(=O)(CCCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCC

Canonical_SMILES CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@@H](CC)C)COC(=O)CCCCCCCCCCCCCCCCCCCC

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

InChI_3D 1S/C47H90O6/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-23-24-26-30-34-38-45(48)51-41-44(53-47(50)40-36-32-25-13-11-9-6-2)42-52-46(49)39-35-31-28-27-29-33-37-43(4)7-3/h43-44H,5-42H2,1-4H3/t43-,44+/m1/s1

AuxInfo 1/0/N:5,4,6,7,12,11,13,18,17,23,22,28,27,31,33,35,37,39,40,38,36,34,32,29,26,24,30,25,41,19,20,21,42,14,15,16,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22s26;s23;s24;s25;s28;s29;s31;s32;s33;s34;s35;s36;s37;s38s39;s30;s41;s42;;;s7s13s43;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;-1.634,11.366,0;14.5884,-10.7321,0;-7,-7.268,0;-8,-5.268,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,10.366,0;13.7224,-10.2321,0;-7,-6.268,0;-1,-1.7321,0;-7,1.732,0;-1.634,4.366,0;-1.634,9.366,0;12.8564,-9.7321,0;-.134,-2.2321,0;-7,.732,0;-1.634,5.366,0;-1.634,8.366,0;11.9904,-9.2321,0;.7321,-2.7321,0;-7,-.268,0;-1.634,6.366,0;-1.634,7.366,0;11.1243,-8.7321,0;1.5981,-3.2321,0;-7,-1.268,0;10.2583,-8.2321,0;2.4641,-3.7321,0;9.3923,-7.7321,0;3.3301,-4.2321,0;8.5263,-7.2321,0;4.1962,-4.7321,0;7.6603,-6.7321,0;5.0622,-5.2321,0;6.7942,-6.2321,0;5.9282,-5.7321,0;-7,-2.268,0;-7,-3.268,0;-7,-4.268,0;-1.5,.866,0;-3.5,.866,0;-7,-5.268,0;-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;-2.134,11.366,0;-1.134,11.366,0;-1.634,11.866,0;14.8384,-10.299,0;14.3384,-11.1651,0;15.0215,-10.9821,0;-7.5,-7.268,0;-6.5,-7.2679,0;-7,-7.768,0;-8,-4.768,0;-8,-5.768,0;-8.5,-5.268,0;-.067,-1.116,0;-.933,-.616,0;-6,2.232,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,10.366,0;-2.134,10.366,0;13.4724,-10.6651,0;13.9724,-9.799,0;-6.5,-6.2679,0;-7.5,-6.268,0;-1.433,-1.4821,0;-1.25,-2.1651,0;-7.5,1.732,0;-7,2.232,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,9.366,0;-1.134,9.366,0;12.6064,-10.1651,0;13.1064,-9.299,0;.116,-1.799,0;-.384,-2.6651,0;-7.5,.732,0;-6.5,.7321,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,8.366,0;-1.134,8.366,0;11.7404,-9.6651,0;12.2404,-8.799,0;.9821,-2.299,0;.4821,-3.1651,0;-7.5,-.268,0;-6.5,-.2679,0;-1.134,6.366,0;-2.134,6.366,0;-2.134,7.366,0;-1.134,7.366,0;10.8743,-9.1651,0;11.3743,-8.299,0;1.8481,-2.799,0;1.3481,-3.6651,0;-7.5,-1.268,0;-6.5,-1.2679,0;10.0083,-8.6651,0;10.5083,-7.799,0;2.7141,-3.299,0;2.2141,-4.1651,0;9.1423,-8.1651,0;9.6423,-7.299,0;3.5801,-3.799,0;3.0801,-4.6651,0;8.2763,-7.6651,0;8.7763,-6.799,0;4.4462,-4.299,0;3.9462,-5.1651,0;7.4102,-7.1651,0;7.9103,-6.299,0;5.3122,-4.799,0;4.8122,-5.6651,0;6.5442,-6.6651,0;7.0442,-5.799,0;6.1782,-5.299,0;5.6782,-6.1651,0;-7.5,-2.268,0;-6.5,-2.2679,0;-7.5,-3.268,0;-6.5,-3.2679,0;-7.5,-4.268,0;-6.5,-4.2679,0;-1.5,1.366,0;-1.5,.366,0;-3.5,1.366,0;-3.5,.366,0;-6.5,-5.2679,0;-2.5,.366,0;

Duplicates ChEBI178877_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178877_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178877_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178877_s0.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	OGBAUSXXRORLKT-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	20
Chiral_Centers	2
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	-480.51707
PM7_Total_Energy_ev	-8765.53867
PM7_Electronic_Energy_ev	-124363.53584
PM7_Dipole_Debye	4.2259
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.697
PM7_LUMO_Energy_ev	0.896
PM7_COSMO_Area_square_ang	773.63
PM7_COSMO_Volue_cubic_ang	1142.1
PM7_Electron_Affinity_ev	-0.896
PM7_Ionization_Energy_ev	10.697
PM7_Energy_Gap_ev	11.593
PM7_Global_Hardness_ev	5.7965
PM7_Global_Softness_ev	0.17251789873199344
PM7_Chemical_Potential_ev	-4.9005
PM7_Electronigativity_ev	4.9005
PM7_Back_Donation_Energy_ev	-1.449125
PM7_Electrophilicity_ev	2.071500064694212
OPENEYE_Name	[(2~{S})-2-decanoyloxy-3-[(10~{R})-10-methyldodecanoyl]oxy-propyl] henicosanoate
SMILES	C(=O)(CCCCCCCCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCC(C)CC)OC(=O)CCCCCCCCC
Canonical_SMILES	CCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC[C@@H](CC)C)COC(=O)CCCCCCCCCCCCCCCCCCCC
InChI	1/C47H90O6/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-23-24-26-30-34-38-45(48)51-41-44(53-47(50)40-36-32-25-13-11-9-6-2)42-52-46(49)39-35-31-28-27-29-33-37-43(4)7-3/h43-44H,5-42H2,1-4H3
InChI_3D	1S/C47H90O6/c1-5-8-10-12-14-15-16-17-18-19-20-21-22-23-24-26-30-34-38-45(48)51-41-44(53-47(50)40-36-32-25-13-11-9-6-2)42-52-46(49)39-35-31-28-27-29-33-37-43(4)7-3/h43-44H,5-42H2,1-4H3/t43-,44+/m1/s1
AuxInfo	1/0/N:5,4,6,7,12,11,13,18,17,23,22,28,27,31,33,35,37,39,40,38,36,34,32,29,26,24,30,25,41,19,20,21,42,14,15,16,43,8,9,10,44,45,46,47,1,2,3,48,49,50,51,52,53/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s6;s8;s9;s10;s11;s12;s14;s15;s16;s17;s18;s19;s20;s21;s22s26;s23;s24;s25;s28;s29;s31;s32;s33;s34;s35;s36;s37;s38s39;s30;s41;s42;;;s7s13s43;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;-1.634,11.366,0;14.5884,-10.7321,0;-7,-7.268,0;-8,-5.268,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,10.366,0;13.7224,-10.2321,0;-7,-6.268,0;-1,-1.7321,0;-7,1.732,0;-1.634,4.366,0;-1.634,9.366,0;12.8564,-9.7321,0;-.134,-2.2321,0;-7,.732,0;-1.634,5.366,0;-1.634,8.366,0;11.9904,-9.2321,0;.7321,-2.7321,0;-7,-.268,0;-1.634,6.366,0;-1.634,7.366,0;11.1243,-8.7321,0;1.5981,-3.2321,0;-7,-1.268,0;10.2583,-8.2321,0;2.4641,-3.7321,0;9.3923,-7.7321,0;3.3301,-4.2321,0;8.5263,-7.2321,0;4.1962,-4.7321,0;7.6603,-6.7321,0;5.0622,-5.2321,0;6.7942,-6.2321,0;5.9282,-5.7321,0;-7,-2.268,0;-7,-3.268,0;-7,-4.268,0;-1.5,.866,0;-3.5,.866,0;-7,-5.268,0;-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;-2.134,11.366,0;-1.134,11.366,0;-1.634,11.866,0;14.8384,-10.299,0;14.3384,-11.1651,0;15.0215,-10.9821,0;-7.5,-7.268,0;-6.5,-7.2679,0;-7,-7.768,0;-8,-4.768,0;-8,-5.768,0;-8.5,-5.268,0;-.067,-1.116,0;-.933,-.616,0;-6,2.232,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,10.366,0;-2.134,10.366,0;13.4724,-10.6651,0;13.9724,-9.799,0;-6.5,-6.2679,0;-7.5,-6.268,0;-1.433,-1.4821,0;-1.25,-2.1651,0;-7.5,1.732,0;-7,2.232,0;-1.134,4.366,0;-2.134,4.366,0;-2.134,9.366,0;-1.134,9.366,0;12.6064,-10.1651,0;13.1064,-9.299,0;.116,-1.799,0;-.384,-2.6651,0;-7.5,.732,0;-6.5,.7321,0;-1.134,5.366,0;-2.134,5.366,0;-2.134,8.366,0;-1.134,8.366,0;11.7404,-9.6651,0;12.2404,-8.799,0;.9821,-2.299,0;.4821,-3.1651,0;-7.5,-.268,0;-6.5,-.2679,0;-1.134,6.366,0;-2.134,6.366,0;-2.134,7.366,0;-1.134,7.366,0;10.8743,-9.1651,0;11.3743,-8.299,0;1.8481,-2.799,0;1.3481,-3.6651,0;-7.5,-1.268,0;-6.5,-1.2679,0;10.0083,-8.6651,0;10.5083,-7.799,0;2.7141,-3.299,0;2.2141,-4.1651,0;9.1423,-8.1651,0;9.6423,-7.299,0;3.5801,-3.799,0;3.0801,-4.6651,0;8.2763,-7.6651,0;8.7763,-6.799,0;4.4462,-4.299,0;3.9462,-5.1651,0;7.4102,-7.1651,0;7.9103,-6.299,0;5.3122,-4.799,0;4.8122,-5.6651,0;6.5442,-6.6651,0;7.0442,-5.799,0;6.1782,-5.299,0;5.6782,-6.1651,0;-7.5,-2.268,0;-6.5,-2.2679,0;-7.5,-3.268,0;-6.5,-3.2679,0;-7.5,-4.268,0;-6.5,-4.2679,0;-1.5,1.366,0;-1.5,.366,0;-3.5,1.366,0;-3.5,.366,0;-6.5,-5.2679,0;-2.5,.366,0;
Duplicates	ChEBI178877_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178877_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178877_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178877_s0.sdf