CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178874 (94954)

Formula C₄₇H₉₀O₆

MW 751.22

InChIKey BHNDDLMSPVCFIF-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 46

Unbranched_Chain 20

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 18.5

logP 14.8681

PSA 78.9

MR 231.898

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -484.9023

PM7_Total_Energy_ev -8765.53693

PM7_Electronic_Energy_ev -128675.61621

PM7_Dipole_Debye 3.44202

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.611

PM7_LUMO_Energy_ev 0.798

PM7_COSMO_Area_square_ang 701.11

PM7_COSMO_Volue_cubic_ang 1155.52

PM7_Electron_Affinity_ev -0.798

PM7_Ionization_Energy_ev 10.611

PM7_Energy_Gap_ev 11.409

PM7_Global_Hardness_ev 5.7045

PM7_Global_Softness_ev 0.17530020159523182

PM7_Chemical_Potential_ev -4.9065

PM7_Electronigativity_ev 4.9065

PM7_Back_Donation_Energy_ev -1.426125

PM7_Electrophilicity_ev 2.110065934788325

OPENEYE_Name [(2~{R})-2-octanoyloxy-3-pentadecanoyloxy-propyl] henicosanoate

SMILES C(=O)(CCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCC

InChI 1/C47H90O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-26-28-30-32-35-37-40-46(49)52-43-44(53-47(50)41-38-33-12-9-6-3)42-51-45(48)39-36-34-31-29-27-20-18-16-14-11-8-5-2/h44H,4-43H2,1-3H3

InChI_3D 1S/C47H90O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-26-28-30-32-35-37-40-46(49)52-43-44(53-47(50)41-38-33-12-9-6-3)42-51-45(48)39-36-34-31-29-27-20-18-16-14-11-8-5-2/h44H,4-43H2,1-3H3/t44-/m1/s1

AuxInfo 1/0/N:6,5,4,12,11,10,18,17,16,24,23,22,28,27,32,31,36,35,39,37,41,43,44,42,40,38,33,34,29,30,25,26,21,19,20,13,14,15,7,8,9,45,46,47,1,2,3,48,49,50,51,52,53/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s21;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33s35;s34;s36;s38;s39;s40;s41;s42s43;;;s45s46;d1;d2;d3;s1s45;s2s46;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;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;s46;s47;/rC:;-5,1.7321,0;-1.634,2.366,0;-1.634,9.366,0;-7,-12.1244,0;-25,1.732,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,8.366,0;-6.5,-11.2583,0;-24,1.732,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-1.634,7.366,0;-6,-10.3923,0;-23,1.732,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-1.634,6.366,0;-5.5,-9.5263,0;-22,1.732,0;-2,-3.4641,0;-9,1.7321,0;-5,-8.6603,0;-21,1.732,0;-2.5,-4.3301,0;-10,1.7321,0;-4.5,-7.7942,0;-20,1.732,0;-3,-5.1962,0;-11,1.732,0;-4,-6.9282,0;-19,1.732,0;-3.5,-6.0622,0;-12,1.732,0;-18,1.732,0;-13,1.732,0;-17,1.732,0;-14,1.732,0;-16,1.732,0;-15,1.732,0;-1.5,.866,0;-3.5,.866,0;-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;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-25,1.232,0;-25,2.232,0;-25.5,1.732,0;-.933,-.616,0;-.067,-1.116,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,8.366,0;-2.134,8.366,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-24,1.232,0;-24,2.232,0;-1.433,-1.4821,0;-.567,-1.9821,0;-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;-5.567,-10.6423,0;-6.433,-10.1423,0;-23,1.232,0;-23,2.232,0;-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;-5.067,-9.7763,0;-5.933,-9.2763,0;-22,1.232,0;-22,2.232,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-9,2.2321,0;-9,1.2321,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-21,1.232,0;-21,2.232,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-10,2.232,0;-10,1.2321,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-20,1.232,0;-20,2.232,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-11,2.232,0;-11,1.232,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-19,1.232,0;-19,2.232,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-12,2.232,0;-12,1.232,0;-18,1.232,0;-18,2.232,0;-13,2.232,0;-13,1.232,0;-17,1.232,0;-17,2.232,0;-14,2.232,0;-14,1.232,0;-16,1.232,0;-16,2.232,0;-15,2.232,0;-15,1.232,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;

Duplicates ChEBI178874

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178874.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178874.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178874.sdf

Formula	C₄₇H₉₀O₆
MW	751.22
InChIKey	BHNDDLMSPVCFIF-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	46
Unbranched_Chain	20
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	18.5
logP	14.8681
PSA	78.9
MR	231.898
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-484.9023
PM7_Total_Energy_ev	-8765.53693
PM7_Electronic_Energy_ev	-128675.61621
PM7_Dipole_Debye	3.44202
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.611
PM7_LUMO_Energy_ev	0.798
PM7_COSMO_Area_square_ang	701.11
PM7_COSMO_Volue_cubic_ang	1155.52
PM7_Electron_Affinity_ev	-0.798
PM7_Ionization_Energy_ev	10.611
PM7_Energy_Gap_ev	11.409
PM7_Global_Hardness_ev	5.7045
PM7_Global_Softness_ev	0.17530020159523182
PM7_Chemical_Potential_ev	-4.9065
PM7_Electronigativity_ev	4.9065
PM7_Back_Donation_Energy_ev	-1.426125
PM7_Electrophilicity_ev	2.110065934788325
OPENEYE_Name	[(2~{R})-2-octanoyloxy-3-pentadecanoyloxy-propyl] henicosanoate
SMILES	C(=O)(CCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCC)COC(=O)CCCCCCCCCCCCCC
InChI	1/C47H90O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-26-28-30-32-35-37-40-46(49)52-43-44(53-47(50)41-38-33-12-9-6-3)42-51-45(48)39-36-34-31-29-27-20-18-16-14-11-8-5-2/h44H,4-43H2,1-3H3
InChI_3D	1S/C47H90O6/c1-4-7-10-13-15-17-19-21-22-23-24-25-26-28-30-32-35-37-40-46(49)52-43-44(53-47(50)41-38-33-12-9-6-3)42-51-45(48)39-36-34-31-29-27-20-18-16-14-11-8-5-2/h44H,4-43H2,1-3H3/t44-/m1/s1
AuxInfo	1/0/N:6,5,4,12,11,10,18,17,16,24,23,22,28,27,32,31,36,35,39,37,41,43,44,42,40,38,33,34,29,30,25,26,21,19,20,13,14,15,7,8,9,45,46,47,1,2,3,48,49,50,51,52,53/rA:143cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16s21;s17;s18;s19;s20;s23;s24;s25;s26;s27;s28;s29;s30;s31;s32;s33s35;s34;s36;s38;s39;s40;s41;s42s43;;;s45s46;d1;d2;d3;s1s45;s2s46;s3s47;s4;s4;s4;s5;s5;s5;s6;s6;s6;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;s46;s47;/rC:;-5,1.7321,0;-1.634,2.366,0;-1.634,9.366,0;-7,-12.1244,0;-25,1.732,0;-.5,-.866,0;-6,1.7321,0;-1.634,3.366,0;-1.634,8.366,0;-6.5,-11.2583,0;-24,1.732,0;-1,-1.7321,0;-7,1.7321,0;-1.634,4.366,0;-1.634,7.366,0;-6,-10.3923,0;-23,1.732,0;-1.5,-2.5981,0;-8,1.7321,0;-1.634,5.366,0;-1.634,6.366,0;-5.5,-9.5263,0;-22,1.732,0;-2,-3.4641,0;-9,1.7321,0;-5,-8.6603,0;-21,1.732,0;-2.5,-4.3301,0;-10,1.7321,0;-4.5,-7.7942,0;-20,1.732,0;-3,-5.1962,0;-11,1.732,0;-4,-6.9282,0;-19,1.732,0;-3.5,-6.0622,0;-12,1.732,0;-18,1.732,0;-13,1.732,0;-17,1.732,0;-14,1.732,0;-16,1.732,0;-15,1.732,0;-1.5,.866,0;-3.5,.866,0;-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;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-25,1.232,0;-25,2.232,0;-25.5,1.732,0;-.933,-.616,0;-.067,-1.116,0;-6,2.2321,0;-6,1.2321,0;-1.134,3.366,0;-2.134,3.366,0;-1.134,8.366,0;-2.134,8.366,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-24,1.232,0;-24,2.232,0;-1.433,-1.4821,0;-.567,-1.9821,0;-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;-5.567,-10.6423,0;-6.433,-10.1423,0;-23,1.232,0;-23,2.232,0;-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;-5.067,-9.7763,0;-5.933,-9.2763,0;-22,1.232,0;-22,2.232,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-9,2.2321,0;-9,1.2321,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-21,1.232,0;-21,2.232,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-10,2.232,0;-10,1.2321,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-20,1.232,0;-20,2.232,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-11,2.232,0;-11,1.232,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-19,1.232,0;-19,2.232,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-12,2.232,0;-12,1.232,0;-18,1.232,0;-18,2.232,0;-13,2.232,0;-13,1.232,0;-17,1.232,0;-17,2.232,0;-14,2.232,0;-14,1.232,0;-16,1.232,0;-16,2.232,0;-15,2.232,0;-15,1.232,0;-1.5,.366,0;-1.5,1.366,0;-3.5,1.366,0;-3.5,.366,0;-2.5,.366,0;
Duplicates	ChEBI178874
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178874.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178874.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178750-0000178999/ChEBI178874.sdf