CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI185286 (99927)

Formula C₄₄H₈₄O₆

MW 709.14

InChIKey XVEPGSHJPUDWKJ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 134

Number_Heavy_Atoms 50

Number_Rings 0

Number_Bonds 133

Rotat_Bonds 42

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 16.78

logP 13.5537

PSA 78.9

MR 217.477

ABS 0.17

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -465.42599

PM7_Total_Energy_ev -8315.79815

PM7_Electronic_Energy_ev -109468.10638

PM7_Dipole_Debye 3.30608

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.655

PM7_LUMO_Energy_ev 0.875

PM7_COSMO_Area_square_ang 733.63

PM7_COSMO_Volue_cubic_ang 1103.36

PM7_Electron_Affinity_ev -0.875

PM7_Ionization_Energy_ev 10.655

PM7_Energy_Gap_ev 11.53

PM7_Global_Hardness_ev 5.765

PM7_Global_Softness_ev 0.17346053772766695

PM7_Chemical_Potential_ev -4.89

PM7_Electronigativity_ev 4.89

PM7_Back_Donation_Energy_ev -1.44125

PM7_Electrophilicity_ev 2.0739028620988726

OPENEYE_Name [(1~{S})-1-(10-methylundecanoyloxymethyl)-2-tetradecanoyloxy-ethyl] pentadecanoate

SMILES C(=O)(CCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC

InChI 1/C44H84O6/c1-5-7-9-11-13-15-17-19-21-23-29-33-37-44(47)50-41(39-49-43(46)36-32-28-25-24-26-30-34-40(3)4)38-48-42(45)35-31-27-22-20-18-16-14-12-10-8-6-2/h40-41H,5-39H2,1-4H3

InChI_3D 1S/C44H84O6/c1-5-7-9-11-13-15-17-19-21-23-29-33-37-44(47)50-41(39-49-43(46)36-32-28-25-24-26-30-34-40(3)4)38-48-42(45)35-31-27-22-20-18-16-14-12-10-8-6-2/h40-41H,5-39H2,1-4H3/t41-/m0/s1

AuxInfo 1/0/N:5,4,6,7,12,11,17,16,22,21,27,26,32,31,36,35,37,33,34,28,30,23,25,29,24,38,18,19,20,39,13,14,15,40,8,9,10,41,42,43,44,1,2,3,45,46,47,48,49,50/E:(3,4)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s31s33;s32;s34s36;s29;s38;s39;;;s6s7s40;s41s42;d1;d2;d3;s1s41;s2s42;s3s44;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;s44;/rC:;1,5.1962,0;-1.2321,2.5981,0;-6.5,-11.2583,0;-13.3564,9.5981,0;6.366,12.4904,0;6,13.8564,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-6,-10.3923,0;-12.4904,9.0981,0;-1,-1.7321,0;2,6.9282,0;-2.9641,3.5981,0;-5.5,-9.5263,0;-11.6244,8.5981,0;-1.5,-2.5981,0;2.5,7.7942,0;-3.8301,4.0981,0;-5,-8.6603,0;-10.7583,8.0981,0;-2,-3.4641,0;3,8.6603,0;-4.6962,4.5981,0;-4.5,-7.7942,0;-9.8923,7.5981,0;-2.5,-4.3301,0;3.5,9.5263,0;-5.5622,5.0981,0;-4,-6.9282,0;-9.0263,7.0981,0;-3,-5.1962,0;-6.4282,5.5981,0;-3.5,-6.0622,0;-8.1603,6.5981,0;-7.2942,6.0981,0;4,10.3923,0;4.5,11.2583,0;5,12.1244,0;0,1.7321,0;1,3.4641,0;5.5,12.9904,0;.5,2.5981,0;1,0,0;0,5.1962,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-13.6064,9.1651,0;-13.1064,10.0311,0;-13.7894,9.8481,0;6.116,12.0574,0;6.616,12.9234,0;6.799,12.2404,0;6.433,13.6064,0;5.567,14.1064,0;6.25,14.2894,0;-.933,-.616,0;-.067,-1.116,0;1.067,6.3122,0;1.933,5.8122,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.567,7.1782,0;2.433,6.6782,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;2.933,7.5442,0;2.067,8.0442,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;3.433,8.4103,0;2.567,8.9103,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-2.067,-4.5801,0;-2.933,-4.0801,0;3.933,9.2763,0;3.067,9.7763,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-7.5442,5.6651,0;-7.0442,6.5311,0;4.433,10.1423,0;3.567,10.6423,0;4.933,11.0083,0;4.067,11.5083,0;5.433,11.8744,0;4.567,12.3744,0;-.433,1.9821,0;.433,1.4821,0;.567,3.7141,0;1.433,3.2141,0;5.067,13.2404,0;.933,2.3481,0;

Duplicates ChEBI185286

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185286.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185286.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185286.sdf

Formula	C₄₄H₈₄O₆
MW	709.14
InChIKey	XVEPGSHJPUDWKJ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	134
Number_Heavy_Atoms	50
Number_Rings	0
Number_Bonds	133
Rotat_Bonds	42
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	16.78
logP	13.5537
PSA	78.9
MR	217.477
ABS	0.17
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-465.42599
PM7_Total_Energy_ev	-8315.79815
PM7_Electronic_Energy_ev	-109468.10638
PM7_Dipole_Debye	3.30608
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.655
PM7_LUMO_Energy_ev	0.875
PM7_COSMO_Area_square_ang	733.63
PM7_COSMO_Volue_cubic_ang	1103.36
PM7_Electron_Affinity_ev	-0.875
PM7_Ionization_Energy_ev	10.655
PM7_Energy_Gap_ev	11.53
PM7_Global_Hardness_ev	5.765
PM7_Global_Softness_ev	0.17346053772766695
PM7_Chemical_Potential_ev	-4.89
PM7_Electronigativity_ev	4.89
PM7_Back_Donation_Energy_ev	-1.44125
PM7_Electrophilicity_ev	2.0739028620988726
OPENEYE_Name	[(1~{S})-1-(10-methylundecanoyloxymethyl)-2-tetradecanoyloxy-ethyl] pentadecanoate
SMILES	C(=O)(CCCCCCCCCCCCC)OCC(COC(=O)CCCCCCCCC(C)C)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCC(C)C)COC(=O)CCCCCCCCCCCCC
InChI	1/C44H84O6/c1-5-7-9-11-13-15-17-19-21-23-29-33-37-44(47)50-41(39-49-43(46)36-32-28-25-24-26-30-34-40(3)4)38-48-42(45)35-31-27-22-20-18-16-14-12-10-8-6-2/h40-41H,5-39H2,1-4H3
InChI_3D	1S/C44H84O6/c1-5-7-9-11-13-15-17-19-21-23-29-33-37-44(47)50-41(39-49-43(46)36-32-28-25-24-26-30-34-40(3)4)38-48-42(45)35-31-27-22-20-18-16-14-12-10-8-6-2/h40-41H,5-39H2,1-4H3/t41-/m0/s1
AuxInfo	1/0/N:5,4,6,7,12,11,17,16,22,21,27,26,32,31,36,35,37,33,34,28,30,23,25,29,24,38,18,19,20,39,13,14,15,40,8,9,10,41,42,43,44,1,2,3,45,46,47,48,49,50/E:(3,4)/rA:134cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s1;s2;s3;s4;s5;s8;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;s25;s26;s27;s28;s30;s31s33;s32;s34s36;s29;s38;s39;;;s6s7s40;s41s42;d1;d2;d3;s1s41;s2s42;s3s44;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;s44;/rC:;1,5.1962,0;-1.2321,2.5981,0;-6.5,-11.2583,0;-13.3564,9.5981,0;6.366,12.4904,0;6,13.8564,0;-.5,-.866,0;1.5,6.0622,0;-2.0981,3.0981,0;-6,-10.3923,0;-12.4904,9.0981,0;-1,-1.7321,0;2,6.9282,0;-2.9641,3.5981,0;-5.5,-9.5263,0;-11.6244,8.5981,0;-1.5,-2.5981,0;2.5,7.7942,0;-3.8301,4.0981,0;-5,-8.6603,0;-10.7583,8.0981,0;-2,-3.4641,0;3,8.6603,0;-4.6962,4.5981,0;-4.5,-7.7942,0;-9.8923,7.5981,0;-2.5,-4.3301,0;3.5,9.5263,0;-5.5622,5.0981,0;-4,-6.9282,0;-9.0263,7.0981,0;-3,-5.1962,0;-6.4282,5.5981,0;-3.5,-6.0622,0;-8.1603,6.5981,0;-7.2942,6.0981,0;4,10.3923,0;4.5,11.2583,0;5,12.1244,0;0,1.7321,0;1,3.4641,0;5.5,12.9904,0;.5,2.5981,0;1,0,0;0,5.1962,0;-1.2321,1.5981,0;-.5,.866,0;1.5,4.3301,0;-.366,3.0981,0;-6.067,-11.5083,0;-6.933,-11.0083,0;-6.75,-11.6913,0;-13.6064,9.1651,0;-13.1064,10.0311,0;-13.7894,9.8481,0;6.116,12.0574,0;6.616,12.9234,0;6.799,12.2404,0;6.433,13.6064,0;5.567,14.1064,0;6.25,14.2894,0;-.933,-.616,0;-.067,-1.116,0;1.067,6.3122,0;1.933,5.8122,0;-2.3481,2.6651,0;-1.8481,3.5311,0;-6.433,-10.1423,0;-5.567,-10.6423,0;-12.2404,9.5311,0;-12.7404,8.6651,0;-.567,-1.9821,0;-1.433,-1.4821,0;1.567,7.1782,0;2.433,6.6782,0;-3.2141,3.1651,0;-2.7141,4.0311,0;-5.933,-9.2763,0;-5.067,-9.7763,0;-11.3744,9.0311,0;-11.8744,8.1651,0;-1.067,-2.8481,0;-1.933,-2.3481,0;2.933,7.5442,0;2.067,8.0442,0;-4.0801,3.6651,0;-3.5801,4.5311,0;-5.433,-8.4103,0;-4.567,-8.9103,0;-10.5083,8.5311,0;-11.0083,7.6651,0;-1.567,-3.7141,0;-2.433,-3.2141,0;3.433,8.4103,0;2.567,8.9103,0;-4.9462,4.1651,0;-4.4462,5.0311,0;-4.933,-7.5442,0;-4.067,-8.0442,0;-9.6423,8.0311,0;-10.1423,7.1651,0;-2.067,-4.5801,0;-2.933,-4.0801,0;3.933,9.2763,0;3.067,9.7763,0;-5.8122,4.6651,0;-5.3122,5.5311,0;-4.433,-6.6782,0;-3.567,-7.1782,0;-8.7763,7.5311,0;-9.2763,6.6651,0;-2.567,-5.4462,0;-3.433,-4.9462,0;-6.6782,5.1651,0;-6.1782,6.0311,0;-3.933,-5.8122,0;-3.067,-6.3122,0;-7.9103,7.0311,0;-8.4103,6.1651,0;-7.5442,5.6651,0;-7.0442,6.5311,0;4.433,10.1423,0;3.567,10.6423,0;4.933,11.0083,0;4.067,11.5083,0;5.433,11.8744,0;4.567,12.3744,0;-.433,1.9821,0;.433,1.4821,0;.567,3.7141,0;1.433,3.2141,0;5.067,13.2404,0;.933,2.3481,0;
Duplicates	ChEBI185286
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185286.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185286.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000185250-0000185499/ChEBI185286.sdf