CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184996 (99681)

Formula C₄₆H₈₈O₆

MW 737.2

InChIKey UVLCCYXOOJTADY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 140

Number_Heavy_Atoms 52

Number_Rings 0

Number_Bonds 139

Rotat_Bonds 43

Unbranched_Chain 14

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 17.53

logP 14.1898

PSA 78.9

MR 227.091

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -477.16678

PM7_Total_Energy_ev -8615.72848

PM7_Electronic_Energy_ev -117675.51377

PM7_Dipole_Debye 5.27162

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.712

PM7_LUMO_Energy_ev 0.878

PM7_COSMO_Area_square_ang 757.99

PM7_COSMO_Volue_cubic_ang 1137.96

PM7_Electron_Affinity_ev -0.878

PM7_Ionization_Energy_ev 10.712

PM7_Energy_Gap_ev 11.59

PM7_Global_Hardness_ev 5.795

PM7_Global_Softness_ev 0.1725625539257981

PM7_Chemical_Potential_ev -4.917

PM7_Electronigativity_ev 4.917

PM7_Back_Donation_Energy_ev -1.44875

PM7_Electrophilicity_ev 2.0860128559102673

OPENEYE_Name [(2~{R})-2-(11-methyldodecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] pentadecanoate

SMILES C(=O)(CCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C

Canonical_SMILES CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C

InChI 1/C46H88O6/c1-6-7-8-9-10-11-12-13-16-21-26-31-36-44(47)50-39-43(52-46(49)38-33-28-23-18-20-25-30-35-42(4)5)40-51-45(48)37-32-27-22-17-14-15-19-24-29-34-41(2)3/h41-43H,6-40H2,1-5H3

InChI_3D 1S/C46H88O6/c1-6-7-8-9-10-11-12-13-16-21-26-31-36-44(47)50-39-43(52-46(49)38-33-28-23-18-20-25-30-35-42(4)5)40-51-45(48)37-32-27-22-17-14-15-19-24-29-34-41(2)3/h41-43H,6-40H2,1-5H3/t43-/m1/s1

AuxInfo 1/0/N:4,7,8,5,6,12,16,20,24,28,31,32,29,30,33,25,26,27,35,34,21,22,23,37,36,17,18,19,39,38,13,14,15,41,40,9,10,11,42,43,45,44,46,1,2,3,47,48,49,50,51,52/E:(2,3)(4,5)/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29s31;s30;s27;s33;s34;s35;s36;s37;s38;s39;;;s5s6s40;s7s8s41;s42s43;d1;d2;d3;s1s42;s2s43;s3s46;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;s45;s46;/rC:;-5,1.7321,0;-3.366,2.366,0;-7,-12.1244,0;-4.366,12.366,0;-3.366,13.366,0;-17,.732,0;-18,1.732,0;-.5,-.866,0;-6,1.7321,0;-3.366,3.366,0;-6.5,-11.2583,0;-1,-1.7321,0;-7,1.7321,0;-3.366,4.366,0;-6,-10.3923,0;-1.5,-2.5981,0;-8,1.7321,0;-3.366,5.366,0;-5.5,-9.5263,0;-2,-3.4641,0;-9,1.7321,0;-3.366,6.366,0;-5,-8.6603,0;-2.5,-4.3301,0;-10,1.7321,0;-3.366,7.366,0;-4.5,-7.7942,0;-3,-5.1962,0;-11,1.7321,0;-4,-6.9282,0;-3.5,-6.0622,0;-12,1.7321,0;-3.366,8.366,0;-13,1.7321,0;-3.366,9.366,0;-14,1.7321,0;-3.366,10.366,0;-15,1.732,0;-3.366,11.366,0;-16,1.732,0;-1.5,.866,0;-3.5,.866,0;-3.366,12.366,0;-17,1.732,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-4.2321,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-4.366,11.866,0;-4.366,12.866,0;-4.866,12.366,0;-3.866,13.366,0;-2.866,13.366,0;-3.366,13.866,0;-16.5,.732,0;-17.5,.732,0;-17,.232,0;-18,1.232,0;-18,2.232,0;-18.5,1.732,0;-.933,-.616,0;-.067,-1.116,0;-6,2.2321,0;-6,1.2321,0;-2.866,3.366,0;-3.866,3.366,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,2.2321,0;-7,1.2321,0;-2.866,4.366,0;-3.866,4.366,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-2.866,5.366,0;-3.866,5.366,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-9,2.2321,0;-9,1.2321,0;-2.866,6.366,0;-3.866,6.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-10,2.2321,0;-10,1.2321,0;-3.866,7.366,0;-2.866,7.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-11,2.2321,0;-11,1.2321,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-12,2.2321,0;-12,1.2321,0;-3.866,8.366,0;-2.866,8.366,0;-13,1.2321,0;-13,2.2321,0;-3.866,9.366,0;-2.866,9.366,0;-14,1.2321,0;-14,2.232,0;-3.866,10.366,0;-2.866,10.366,0;-15,1.232,0;-15,2.232,0;-3.866,11.366,0;-2.866,11.366,0;-16,1.232,0;-16,2.232,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-2.866,12.366,0;-17,2.232,0;-2.5,.366,0;

Duplicates ChEBI184996

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184996.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184996.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184996.sdf

Formula	C₄₆H₈₈O₆
MW	737.2
InChIKey	UVLCCYXOOJTADY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	140
Number_Heavy_Atoms	52
Number_Rings	0
Number_Bonds	139
Rotat_Bonds	43
Unbranched_Chain	14
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	17.53
logP	14.1898
PSA	78.9
MR	227.091
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-477.16678
PM7_Total_Energy_ev	-8615.72848
PM7_Electronic_Energy_ev	-117675.51377
PM7_Dipole_Debye	5.27162
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.712
PM7_LUMO_Energy_ev	0.878
PM7_COSMO_Area_square_ang	757.99
PM7_COSMO_Volue_cubic_ang	1137.96
PM7_Electron_Affinity_ev	-0.878
PM7_Ionization_Energy_ev	10.712
PM7_Energy_Gap_ev	11.59
PM7_Global_Hardness_ev	5.795
PM7_Global_Softness_ev	0.1725625539257981
PM7_Chemical_Potential_ev	-4.917
PM7_Electronigativity_ev	4.917
PM7_Back_Donation_Energy_ev	-1.44875
PM7_Electrophilicity_ev	2.0860128559102673
OPENEYE_Name	[(2~{R})-2-(11-methyldodecanoyloxy)-3-(13-methyltetradecanoyloxy)propyl] pentadecanoate
SMILES	C(=O)(CCCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCCCCC(C)C)OC(=O)CCCCCCCCCC(C)C
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCC(C)C
InChI	1/C46H88O6/c1-6-7-8-9-10-11-12-13-16-21-26-31-36-44(47)50-39-43(52-46(49)38-33-28-23-18-20-25-30-35-42(4)5)40-51-45(48)37-32-27-22-17-14-15-19-24-29-34-41(2)3/h41-43H,6-40H2,1-5H3
InChI_3D	1S/C46H88O6/c1-6-7-8-9-10-11-12-13-16-21-26-31-36-44(47)50-39-43(52-46(49)38-33-28-23-18-20-25-30-35-42(4)5)40-51-45(48)37-32-27-22-17-14-15-19-24-29-34-41(2)3/h41-43H,6-40H2,1-5H3/t43-/m1/s1
AuxInfo	1/0/N:4,7,8,5,6,12,16,20,24,28,31,32,29,30,33,25,26,27,35,34,21,22,23,37,36,17,18,19,39,38,13,14,15,41,40,9,10,11,42,43,45,44,46,1,2,3,47,48,49,50,51,52/E:(2,3)(4,5)/rA:140cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s1;s2;s3;s4;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s28;s29s31;s30;s27;s33;s34;s35;s36;s37;s38;s39;;;s5s6s40;s7s8s41;s42s43;d1;d2;d3;s1s42;s2s43;s3s46;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;s45;s46;/rC:;-5,1.7321,0;-3.366,2.366,0;-7,-12.1244,0;-4.366,12.366,0;-3.366,13.366,0;-17,.732,0;-18,1.732,0;-.5,-.866,0;-6,1.7321,0;-3.366,3.366,0;-6.5,-11.2583,0;-1,-1.7321,0;-7,1.7321,0;-3.366,4.366,0;-6,-10.3923,0;-1.5,-2.5981,0;-8,1.7321,0;-3.366,5.366,0;-5.5,-9.5263,0;-2,-3.4641,0;-9,1.7321,0;-3.366,6.366,0;-5,-8.6603,0;-2.5,-4.3301,0;-10,1.7321,0;-3.366,7.366,0;-4.5,-7.7942,0;-3,-5.1962,0;-11,1.7321,0;-4,-6.9282,0;-3.5,-6.0622,0;-12,1.7321,0;-3.366,8.366,0;-13,1.7321,0;-3.366,9.366,0;-14,1.7321,0;-3.366,10.366,0;-15,1.732,0;-3.366,11.366,0;-16,1.732,0;-1.5,.866,0;-3.5,.866,0;-3.366,12.366,0;-17,1.732,0;-2.5,.866,0;1,0,0;-4.5,2.5981,0;-4.2321,1.866,0;-.5,.866,0;-4.5,.866,0;-2.5,1.866,0;-7.433,-11.8744,0;-6.567,-12.3744,0;-7.25,-12.5574,0;-4.366,11.866,0;-4.366,12.866,0;-4.866,12.366,0;-3.866,13.366,0;-2.866,13.366,0;-3.366,13.866,0;-16.5,.732,0;-17.5,.732,0;-17,.232,0;-18,1.232,0;-18,2.232,0;-18.5,1.732,0;-.933,-.616,0;-.067,-1.116,0;-6,2.2321,0;-6,1.2321,0;-2.866,3.366,0;-3.866,3.366,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-1.433,-1.4821,0;-.567,-1.9821,0;-7,2.2321,0;-7,1.2321,0;-2.866,4.366,0;-3.866,4.366,0;-5.567,-10.6423,0;-6.433,-10.1423,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-8,2.2321,0;-8,1.2321,0;-2.866,5.366,0;-3.866,5.366,0;-5.067,-9.7763,0;-5.933,-9.2763,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-9,2.2321,0;-9,1.2321,0;-2.866,6.366,0;-3.866,6.366,0;-4.567,-8.9103,0;-5.433,-8.4103,0;-2.933,-4.0801,0;-2.067,-4.5801,0;-10,2.2321,0;-10,1.2321,0;-3.866,7.366,0;-2.866,7.366,0;-4.067,-8.0442,0;-4.933,-7.5442,0;-3.433,-4.9462,0;-2.567,-5.4462,0;-11,2.2321,0;-11,1.2321,0;-3.567,-7.1782,0;-4.433,-6.6782,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-12,2.2321,0;-12,1.2321,0;-3.866,8.366,0;-2.866,8.366,0;-13,1.2321,0;-13,2.2321,0;-3.866,9.366,0;-2.866,9.366,0;-14,1.2321,0;-14,2.232,0;-3.866,10.366,0;-2.866,10.366,0;-15,1.232,0;-15,2.232,0;-3.866,11.366,0;-2.866,11.366,0;-16,1.232,0;-16,2.232,0;-1.5,.366,0;-1.5,1.366,0;-3.5,.366,0;-3.5,1.366,0;-2.866,12.366,0;-17,2.232,0;-2.5,.366,0;
Duplicates	ChEBI184996
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184996.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184996.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184996.sdf