CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184964 (99650)

Formula C₆₂H₁₁₀O₆

MW 951.55

InChIKey FLCLBXQTTNOSIN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 178

Number_Heavy_Atoms 68

Number_Rings 0

Number_Bonds 177

Rotat_Bonds 56

Unbranched_Chain 21

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 22.23

logP 19.5996

PSA 78.9

MR 301.633

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -435.60509

PM7_Total_Energy_ev -10876.27813

PM7_Electronic_Energy_ev -159465.24605

PM7_Dipole_Debye 3.57855

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.648

PM7_LUMO_Energy_ev 0.724

PM7_COSMO_Area_square_ang 1003.49

PM7_COSMO_Volue_cubic_ang 1447.69

PM7_Electron_Affinity_ev -0.724

PM7_Ionization_Energy_ev 9.648

PM7_Energy_Gap_ev 10.372

PM7_Global_Hardness_ev 5.186

PM7_Global_Softness_ev 0.19282684149633628

PM7_Chemical_Potential_ev -4.462

PM7_Electronigativity_ev 4.462

PM7_Back_Donation_Energy_ev -1.2965

PM7_Electrophilicity_ev 1.919537601234092

OPENEYE_Name [(1~{S})-1-[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxymethyl]-2-pentadecanoyloxy-ethyl] docosanoate

SMILES C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC

InChI 1/C62H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,31,33,37,40,46,49,59H,4-15,17-18,20-24,26,28-30,32,34-36,38-39,41-45,47-48,50-58H2,1-3H3

InChI_3D 1S/C62H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,31,33,37,40,46,49,59H,4-15,17-18,20-24,26,28-30,32,34-36,38-39,41-45,47-48,50-58H2,1-3H3/b19-16-,27-25-,33-31-,40-37-,49-46-/t59-/m0/s1

AuxInfo 1/0/N:14,16,15,26,28,27,32,34,33,29,38,37,22,42,41,10,46,45,8,50,49,20,53,51,6,55,4,57,18,59,2,58,1,56,17,54,3,52,47,5,48,43,19,44,39,7,40,35,9,36,30,21,31,24,23,25,61,60,62,12,11,13,64,63,65,67,66,68/rA:178cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11s21;s12;s13;s14;s15;s16;s22;s24;s25;s26s29;s27;s28;s30;s31;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47s49;s48;s50;s52;s53;s54;s55;s56;s57s58;;;s60s61;d11;d12;d13;s11s60;s12s61;s13s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;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;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-1.634,3.0981,0;1,-5.1962,0;-1.634,4.0981,0;2,-5.1962,0;.9641,5.5981,0;6.1603,6.5981,0;3.5622,4.366,0;4.5,-9.5263,0;14.9904,1.3039,0;14.0622,-13.8205,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-.7679,4.5981,0;2.5,-6.0622,0;.0981,5.0981,0;7.0263,7.0981,0;4.0622,3.5,0;4,-8.6603,0;14.4904,2.1699,0;13.5622,-12.9545,0;3,-6.9282,0;7.8923,7.5981,0;4.5622,2.634,0;3.5,-7.7942,0;13.9904,3.0359,0;13.0622,-12.0885,0;8.7583,8.0981,0;5.0622,1.7679,0;13.4904,3.9019,0;12.5622,-11.2224,0;9.6244,8.5981,0;5.5622,.9019,0;12.9904,4.768,0;12.0622,-10.3564,0;10.4904,9.0981,0;6.0622,.0359,0;12.4904,5.634,0;11.5622,-9.4904,0;10.9904,8.2321,0;6.5622,-.8301,0;11.9904,6.5,0;11.0622,-8.6244,0;11.4904,7.366,0;7.0622,-1.6962,0;10.5622,-7.7583,0;7.5622,-2.5622,0;10.0622,-6.8923,0;8.0622,-3.4282,0;9.5622,-6.0263,0;8.5622,-4.2942,0;9.0622,-5.1603,0;2.6962,5.5981,0;4.4282,6.5981,0;3.5622,6.0981,0;.9641,6.5981,0;6.1603,5.5981,0;2.5622,4.366,0;1.8301,5.0981,0;5.2942,7.0981,0;4.0622,5.2321,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-1.201,2.8481,0;.75,-5.6292,0;-2.067,4.3481,0;2.25,-4.7631,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;14.5574,1.0539,0;15.4234,1.5539,0;15.2404,.8708,0;13.6292,-14.0705,0;14.4952,-13.5705,0;14.3122,-14.2535,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,3.0311,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;-.5179,4.1651,0;-1.0179,5.0311,0;2.067,-6.3122,0;2.933,-5.8122,0;-.1519,5.5311,0;.3481,4.6651,0;7.2763,6.6651,0;6.7763,7.5311,0;3.6292,3.25,0;4.4952,3.75,0;4.433,-8.4103,0;3.567,-8.9103,0;14.9234,2.4199,0;14.0574,1.9199,0;13.9952,-12.7045,0;13.1292,-13.2045,0;2.567,-7.1782,0;3.433,-6.6782,0;8.1423,7.1651,0;7.6423,8.0311,0;4.1292,2.384,0;4.9952,2.884,0;3.933,-7.5442,0;3.067,-8.0442,0;14.4234,3.2859,0;13.5574,2.7859,0;13.4952,-11.8385,0;12.6292,-12.3385,0;9.0083,7.6651,0;8.5083,8.5311,0;4.6292,1.5179,0;5.4952,2.0179,0;13.9234,4.1519,0;13.0574,3.6519,0;12.9952,-10.9724,0;12.1292,-11.4724,0;9.8744,8.1651,0;9.3744,9.0311,0;5.1292,.6519,0;5.9952,1.1519,0;13.4234,5.018,0;12.5574,4.518,0;12.4952,-10.1064,0;11.6292,-10.6064,0;10.2404,9.5311,0;10.9234,9.3481,0;5.6292,-.2141,0;6.4952,.2859,0;12.9234,5.884,0;12.0574,5.384,0;11.9952,-9.2404,0;11.1292,-9.7404,0;10.5574,7.9821,0;11.4234,8.4821,0;6.1292,-1.0801,0;6.9952,-.5801,0;12.4234,6.75,0;11.5574,6.25,0;11.4952,-8.3744,0;10.6292,-8.8744,0;11.0574,7.116,0;11.9234,7.616,0;6.6292,-1.9462,0;7.4952,-1.4462,0;10.9952,-7.5083,0;10.1292,-8.0083,0;7.1292,-2.8122,0;7.9952,-2.3122,0;10.4952,-6.6423,0;9.6292,-7.1423,0;7.6292,-3.6782,0;8.4952,-3.1782,0;9.9952,-5.7763,0;9.1292,-6.2763,0;8.1292,-4.5442,0;8.9952,-4.0442,0;9.4952,-4.9103,0;8.6292,-5.4103,0;2.4462,6.0311,0;2.9462,5.1651,0;4.6782,6.1651,0;4.1782,7.0311,0;3.3122,6.5311,0;

Duplicates ChEBI184964

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184964.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184964.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184964.sdf

Formula	C₆₂H₁₁₀O₆
MW	951.55
InChIKey	FLCLBXQTTNOSIN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	178
Number_Heavy_Atoms	68
Number_Rings	0
Number_Bonds	177
Rotat_Bonds	56
Unbranched_Chain	21
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	22.23
logP	19.5996
PSA	78.9
MR	301.633
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-435.60509
PM7_Total_Energy_ev	-10876.27813
PM7_Electronic_Energy_ev	-159465.24605
PM7_Dipole_Debye	3.57855
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.648
PM7_LUMO_Energy_ev	0.724
PM7_COSMO_Area_square_ang	1003.49
PM7_COSMO_Volue_cubic_ang	1447.69
PM7_Electron_Affinity_ev	-0.724
PM7_Ionization_Energy_ev	9.648
PM7_Energy_Gap_ev	10.372
PM7_Global_Hardness_ev	5.186
PM7_Global_Softness_ev	0.19282684149633628
PM7_Chemical_Potential_ev	-4.462
PM7_Electronigativity_ev	4.462
PM7_Back_Donation_Energy_ev	-1.2965
PM7_Electrophilicity_ev	1.919537601234092
OPENEYE_Name	[(1~{S})-1-[[(4~{Z},7~{Z},10~{Z},13~{Z},16~{Z})-docosa-4,7,10,13,16-pentaenoyl]oxymethyl]-2-pentadecanoyloxy-ethyl] docosanoate
SMILES	C(=CCC=CCC=CCCCCC)CC=CCC=CCCC(=O)OCC(COC(=O)CCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@H](OC(=O)CCCCCCCCCCCCCCCCCCCCC)COC(=O)CC/C=CC/C=CC/C=CC/C=CC/C=CCCCCC
InChI	1/C62H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,31,33,37,40,46,49,59H,4-15,17-18,20-24,26,28-30,32,34-36,38-39,41-45,47-48,50-58H2,1-3H3
InChI_3D	1S/C62H110O6/c1-4-7-10-13-16-19-22-25-27-29-31-33-35-37-40-43-46-49-52-55-61(64)67-58-59(57-66-60(63)54-51-48-45-42-39-24-21-18-15-12-9-6-3)68-62(65)56-53-50-47-44-41-38-36-34-32-30-28-26-23-20-17-14-11-8-5-2/h16,19,25,27,31,33,37,40,46,49,59H,4-15,17-18,20-24,26,28-30,32,34-36,38-39,41-45,47-48,50-58H2,1-3H3/b19-16-,27-25-,33-31-,40-37-,49-46-/t59-/m0/s1
AuxInfo	1/0/N:14,16,15,26,28,27,32,34,33,29,38,37,22,42,41,10,46,45,8,50,49,20,53,51,6,55,4,57,18,59,2,58,1,56,17,54,3,52,47,5,48,43,19,44,39,7,40,35,9,36,30,21,31,24,23,25,61,60,62,12,11,13,64,63,65,67,66,68/rA:178cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;w7;w8;;;;;;;s1s3;s2s4;s5s7;s6s8;s9;s10;s11s21;s12;s13;s14;s15;s16;s22;s24;s25;s26s29;s27;s28;s30;s31;s33;s34;s35;s36;s37;s38;s39;s40;s41;s42;s43;s44;s45;s46;s47s49;s48;s50;s52;s53;s54;s55;s56;s57s58;;;s60s61;d11;d12;d13;s11s60;s12s61;s13s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s14;s14;s14;s15;s15;s15;s16;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;s47;s48;s48;s49;s49;s50;s50;s51;s51;s52;s52;s53;s53;s54;s54;s55;s55;s56;s56;s57;s57;s58;s58;s59;s59;s60;s60;s61;s61;s62;/rC:;-.5,-.866,0;-1,1.7321,0;.5,-2.5981,0;-2,1.7321,0;0,-3.4641,0;-1.634,3.0981,0;1,-5.1962,0;-1.634,4.0981,0;2,-5.1962,0;.9641,5.5981,0;6.1603,6.5981,0;3.5622,4.366,0;4.5,-9.5263,0;14.9904,1.3039,0;14.0622,-13.8205,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;.5,-4.3301,0;-.7679,4.5981,0;2.5,-6.0622,0;.0981,5.0981,0;7.0263,7.0981,0;4.0622,3.5,0;4,-8.6603,0;14.4904,2.1699,0;13.5622,-12.9545,0;3,-6.9282,0;7.8923,7.5981,0;4.5622,2.634,0;3.5,-7.7942,0;13.9904,3.0359,0;13.0622,-12.0885,0;8.7583,8.0981,0;5.0622,1.7679,0;13.4904,3.9019,0;12.5622,-11.2224,0;9.6244,8.5981,0;5.5622,.9019,0;12.9904,4.768,0;12.0622,-10.3564,0;10.4904,9.0981,0;6.0622,.0359,0;12.4904,5.634,0;11.5622,-9.4904,0;10.9904,8.2321,0;6.5622,-.8301,0;11.9904,6.5,0;11.0622,-8.6244,0;11.4904,7.366,0;7.0622,-1.6962,0;10.5622,-7.7583,0;7.5622,-2.5622,0;10.0622,-6.8923,0;8.0622,-3.4282,0;9.5622,-6.0263,0;8.5622,-4.2942,0;9.0622,-5.1603,0;2.6962,5.5981,0;4.4282,6.5981,0;3.5622,6.0981,0;.9641,6.5981,0;6.1603,5.5981,0;2.5622,4.366,0;1.8301,5.0981,0;5.2942,7.0981,0;4.0622,5.2321,0;.5,0,0;-1,-.866,0;-.75,2.1651,0;1,-2.5981,0;-2.25,1.299,0;-.5,-3.4641,0;-1.201,2.8481,0;.75,-5.6292,0;-2.067,4.3481,0;2.25,-4.7631,0;4.067,-9.7763,0;4.933,-9.2763,0;4.75,-9.9593,0;14.5574,1.0539,0;15.4234,1.5539,0;15.2404,.8708,0;13.6292,-14.0705,0;14.4952,-13.5705,0;14.3122,-14.2535,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.75,3.0311,0;-2.933,2.3481,0;.067,-4.5801,0;.933,-4.0801,0;-.5179,4.1651,0;-1.0179,5.0311,0;2.067,-6.3122,0;2.933,-5.8122,0;-.1519,5.5311,0;.3481,4.6651,0;7.2763,6.6651,0;6.7763,7.5311,0;3.6292,3.25,0;4.4952,3.75,0;4.433,-8.4103,0;3.567,-8.9103,0;14.9234,2.4199,0;14.0574,1.9199,0;13.9952,-12.7045,0;13.1292,-13.2045,0;2.567,-7.1782,0;3.433,-6.6782,0;8.1423,7.1651,0;7.6423,8.0311,0;4.1292,2.384,0;4.9952,2.884,0;3.933,-7.5442,0;3.067,-8.0442,0;14.4234,3.2859,0;13.5574,2.7859,0;13.4952,-11.8385,0;12.6292,-12.3385,0;9.0083,7.6651,0;8.5083,8.5311,0;4.6292,1.5179,0;5.4952,2.0179,0;13.9234,4.1519,0;13.0574,3.6519,0;12.9952,-10.9724,0;12.1292,-11.4724,0;9.8744,8.1651,0;9.3744,9.0311,0;5.1292,.6519,0;5.9952,1.1519,0;13.4234,5.018,0;12.5574,4.518,0;12.4952,-10.1064,0;11.6292,-10.6064,0;10.2404,9.5311,0;10.9234,9.3481,0;5.6292,-.2141,0;6.4952,.2859,0;12.9234,5.884,0;12.0574,5.384,0;11.9952,-9.2404,0;11.1292,-9.7404,0;10.5574,7.9821,0;11.4234,8.4821,0;6.1292,-1.0801,0;6.9952,-.5801,0;12.4234,6.75,0;11.5574,6.25,0;11.4952,-8.3744,0;10.6292,-8.8744,0;11.0574,7.116,0;11.9234,7.616,0;6.6292,-1.9462,0;7.4952,-1.4462,0;10.9952,-7.5083,0;10.1292,-8.0083,0;7.1292,-2.8122,0;7.9952,-2.3122,0;10.4952,-6.6423,0;9.6292,-7.1423,0;7.6292,-3.6782,0;8.4952,-3.1782,0;9.9952,-5.7763,0;9.1292,-6.2763,0;8.1292,-4.5442,0;8.9952,-4.0442,0;9.4952,-4.9103,0;8.6292,-5.4103,0;2.4462,6.0311,0;2.9462,5.1651,0;4.6782,6.1651,0;4.1782,7.0311,0;3.3122,6.5311,0;
Duplicates	ChEBI184964
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184964.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184964.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184964.sdf