CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI183185 (98042)

Formula C₄₇H₈₂O₁₀

MW 807.16

InChIKey RFISTGNMPQFAGY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 139

Number_Heavy_Atoms 57

Number_Rings 1

Number_Bonds 139

Rotat_Bonds 43

Unbranched_Chain 19

Chiral_Centers 6

ONatoms 10

HB_Donor 4

HB_Acceptor 6

OpenEye_HB_Donors 4

OpenEye_HB_Acceptors 8

Lipinski_HB_Donors 4

Lipinski_HB_Acceptors 10

Lipinski_Violations 2

XLogP3 0

XLogP 11.12

logP 9.6651

PSA 151.98

MR 233.42

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -523.40634

PM7_Total_Energy_ev -9834.51504

PM7_Electronic_Energy_ev -138305.54784

PM7_Dipole_Debye 6.47949

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.342

PM7_LUMO_Energy_ev 0.955

PM7_COSMO_Area_square_ang 731.08

PM7_COSMO_Volue_cubic_ang 1175.88

PM7_Electron_Affinity_ev -0.955

PM7_Ionization_Energy_ev 9.342

PM7_Energy_Gap_ev 10.297

PM7_Global_Hardness_ev 5.1485

PM7_Global_Softness_ev 0.1942313295134505

PM7_Chemical_Potential_ev -4.1935

PM7_Electronigativity_ev 4.1935

PM7_Back_Donation_Energy_ev -1.287125

PM7_Electrophilicity_ev 1.7078219141497524

OPENEYE_Name [(2~{S})-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] (~{Z})-icos-11-enoate

SMILES C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COC1C(C(C(C(O1)CO)O)O)O)CC=CCC

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O

InChI 1/C47H82O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,40-41,44-48,51-53H,3-5,7,9-11,13,15-16,20,22-39H2,1-2H3

InChI_3D 1S/C47H82O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,40-41,44-48,51-53H,3-5,7,9-11,13,15-16,20,22-39H2,1-2H3/b8-6-,14-12-,19-17-,21-18-/t40-,41-,44+,45+,46-,47-/m1/s1

AuxInfo 1/0/N:17,16,27,20,33,5,39,3,41,18,35,1,29,2,22,19,7,4,8,23,6,30,36,21,42,28,44,34,43,40,37,38,31,32,24,25,26,45,46,47,14,9,10,12,11,13,15,54,48,49,52,51,53,55,57,56,50/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s11;s11;s12;s13;;;s1s3;s2s4;s5s16;s6;s7;s8;s9;s10;s14;s17;s21;s22;s23;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34s38;s35s39;s36;s37;s42s43;;;s45s46;d9;d10;s14s15;s11;s12;s13;s26;s9s45;s10s47;s15s46;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s16;s16;s17;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;s51;s52;s53;s54;/rC:9.9207,-1.4044,0;9.7509,-.419,0;8.3835,-2.684,0;11.288,.8606,0;8.5533,-3.6695,0;11.1183,1.8461,0;6.3989,16.5161,0;5.4134,16.3464,0;1.9563,6.963,0;3.6115,4.6118,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.0162,-4.949,0;11.5171,10.3676,0;9.1521,-2.0442,0;10.5195,.2208,0;7.7848,-4.3092,0;10.1799,2.1918,0;7.0387,15.7476,0;5.0677,15.408,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;10.8773,11.1362,0;9.2416,2.5375,0;7.6785,14.979,0;4.722,14.4697,0;2.6477,8.8396,0;5.4882,3.9203,0;10.2375,11.9047,0;8.3032,2.8832,0;8.3182,14.2104,0;4.3763,13.5313,0;2.9934,9.778,0;6.4266,3.5746,0;9.5978,12.6733,0;7.3649,3.2289,0;8.958,13.4419,0;4.0306,12.593,0;3.3392,10.7163,0;3.6849,11.6547,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;.9708,6.7932,0;3.4418,5.5973,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;2.843,3.972,0;1.2132,2.441,0;10.3899,-1.5773,0;9.2817,-.2461,0;7.9144,-2.5111,0;11.7572,.6877,0;9.0225,-3.8423,0;11.5026,2.166,0;6.5718,16.9853,0;5.0936,16.7307,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.6963,-4.5647,0;7.3361,-5.3333,0;6.6319,-5.2689,0;11.1328,10.0477,0;11.9014,10.6875,0;11.837,9.9833,0;8.8322,-1.6599,0;9.472,-2.4285,0;10.8394,-.1635,0;10.1996,.6051,0;7.4649,-3.9249,0;8.1046,-4.6935,0;10.0071,1.7226,0;10.3528,2.6609,0;6.6544,15.4277,0;7.423,16.0675,0;5.5369,15.2352,0;4.5986,15.5809,0;1.8328,8.0742,0;2.7712,7.7285,0;4.7227,4.7352,0;4.377,3.7969,0;-1.9417,2.9719,0;-1.0033,3.3177,0;11.2616,11.4561,0;10.493,10.8163,0;9.0687,2.0683,0;9.4144,3.0067,0;7.2942,14.6591,0;8.0627,15.2989,0;5.1912,14.2968,0;4.2528,14.6425,0;2.1786,9.0125,0;3.1169,8.6668,0;5.6611,4.3895,0;5.3154,3.4512,0;10.6218,12.2246,0;9.8533,11.5849,0;8.1304,2.414,0;8.4761,3.3524,0;7.9339,13.8906,0;8.7025,14.5303,0;4.8455,13.3585,0;3.9071,13.7042,0;2.5243,9.9508,0;3.4626,9.6051,0;6.5994,4.0438,0;6.2537,3.1055,0;9.9821,12.9932,0;9.2135,12.3534,0;7.1921,2.7598,0;7.5378,3.6981,0;8.5737,13.122,0;9.3423,13.7618,0;4.4998,12.4202,0;3.5614,12.7659,0;2.87,10.8892,0;3.8083,10.5435,0;4.154,11.4818,0;3.2157,11.8275,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;

Duplicates ChEBI183185

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183185.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183185.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183185.sdf

Formula	C₄₇H₈₂O₁₀
MW	807.16
InChIKey	RFISTGNMPQFAGY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	139
Number_Heavy_Atoms	57
Number_Rings	1
Number_Bonds	139
Rotat_Bonds	43
Unbranched_Chain	19
Chiral_Centers	6
ONatoms	10
HB_Donor	4
HB_Acceptor	6
OpenEye_HB_Donors	4
OpenEye_HB_Acceptors	8
Lipinski_HB_Donors	4
Lipinski_HB_Acceptors	10
Lipinski_Violations	2
XLogP3	0
XLogP	11.12
logP	9.6651
PSA	151.98
MR	233.42
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-523.40634
PM7_Total_Energy_ev	-9834.51504
PM7_Electronic_Energy_ev	-138305.54784
PM7_Dipole_Debye	6.47949
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.342
PM7_LUMO_Energy_ev	0.955
PM7_COSMO_Area_square_ang	731.08
PM7_COSMO_Volue_cubic_ang	1175.88
PM7_Electron_Affinity_ev	-0.955
PM7_Ionization_Energy_ev	9.342
PM7_Energy_Gap_ev	10.297
PM7_Global_Hardness_ev	5.1485
PM7_Global_Softness_ev	0.1942313295134505
PM7_Chemical_Potential_ev	-4.1935
PM7_Electronigativity_ev	4.1935
PM7_Back_Donation_Energy_ev	-1.287125
PM7_Electrophilicity_ev	1.7078219141497524
OPENEYE_Name	[(2~{S})-2-[(9~{Z},12~{Z},15~{Z})-octadeca-9,12,15-trienoyl]oxy-3-[(2~{R},3~{R},4~{S},5~{R},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-propyl] (~{Z})-icos-11-enoate
SMILES	C(=CCC=CCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC=CCCCCCCCC)COC1C(C(C(C(O1)CO)O)O)O)CC=CCC
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=CC/C=CC/C=CCC)CO[C@@H]1O[C@H](CO)[C@@H]([C@@H]([C@H]1O)O)O
InChI	1/C47H82O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,40-41,44-48,51-53H,3-5,7,9-11,13,15-16,20,22-39H2,1-2H3
InChI_3D	1S/C47H82O10/c1-3-5-7-9-11-13-15-17-19-20-22-23-25-27-29-31-33-35-42(49)54-38-40(39-55-47-46(53)45(52)44(51)41(37-48)57-47)56-43(50)36-34-32-30-28-26-24-21-18-16-14-12-10-8-6-4-2/h6,8,12,14,17-19,21,40-41,44-48,51-53H,3-5,7,9-11,13,15-16,20,22-39H2,1-2H3/b8-6-,14-12-,19-17-,21-18-/t40-,41-,44+,45+,46-,47-/m1/s1
AuxInfo	1/0/N:17,16,27,20,33,5,39,3,41,18,35,1,29,2,22,19,7,4,8,23,6,30,36,21,42,28,44,34,43,40,37,38,31,32,24,25,26,45,46,47,14,9,10,12,11,13,15,54,48,49,52,51,53,55,57,56,50/rA:139cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;w7;;;;s11;s11;s12;s13;;;s1s3;s2s4;s5s16;s6;s7;s8;s9;s10;s14;s17;s21;s22;s23;s24;s25;s27;s28;s29;s30;s31;s32;s33;s34s38;s35s39;s36;s37;s42s43;;;s45s46;d9;d10;s14s15;s11;s12;s13;s26;s9s45;s10s47;s15s46;s1;s2;s3;s4;s5;s6;s7;s8;s11;s12;s13;s14;s15;s16;s16;s16;s17;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;s51;s52;s53;s54;/rC:9.9207,-1.4044,0;9.7509,-.419,0;8.3835,-2.684,0;11.288,.8606,0;8.5533,-3.6695,0;11.1183,1.8461,0;6.3989,16.5161,0;5.4134,16.3464,0;1.9563,6.963,0;3.6115,4.6118,0;;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;7.0162,-4.949,0;11.5171,10.3676,0;9.1521,-2.0442,0;10.5195,.2208,0;7.7848,-4.3092,0;10.1799,2.1918,0;7.0387,15.7476,0;5.0677,15.408,0;2.302,7.9013,0;4.5499,4.2661,0;-1.4725,3.1448,0;10.8773,11.1362,0;9.2416,2.5375,0;7.6785,14.979,0;4.722,14.4697,0;2.6477,8.8396,0;5.4882,3.9203,0;10.2375,11.9047,0;8.3032,2.8832,0;8.3182,14.2104,0;4.3763,13.5313,0;2.9934,9.778,0;6.4266,3.5746,0;9.5978,12.6733,0;7.3649,3.2289,0;8.958,13.4419,0;4.0306,12.593,0;3.3392,10.7163,0;3.6849,11.6547,0;2.2504,5.2561,0;1.5589,3.3794,0;1.9046,4.3177,0;.9708,6.7932,0;3.4418,5.5973,0;0,2.0104,0;1.1236,-1.3417,0;-1.4629,-1.1481,0;2.5912,.7997,0;-1.8182,4.0831,0;2.5961,6.1944,0;2.843,3.972,0;1.2132,2.441,0;10.3899,-1.5773,0;9.2817,-.2461,0;7.9144,-2.5111,0;11.7572,.6877,0;9.0225,-3.8423,0;11.5026,2.166,0;6.5718,16.9853,0;5.0936,16.7307,0;-.321,-.3833,0;-1.36,.5838,0;1.0376,.0273,0;-1.3597,1.4149,0;1.3597,1.4149,0;6.6963,-4.5647,0;7.3361,-5.3333,0;6.6319,-5.2689,0;11.1328,10.0477,0;11.9014,10.6875,0;11.837,9.9833,0;8.8322,-1.6599,0;9.472,-2.4285,0;10.8394,-.1635,0;10.1996,.6051,0;7.4649,-3.9249,0;8.1046,-4.6935,0;10.0071,1.7226,0;10.3528,2.6609,0;6.6544,15.4277,0;7.423,16.0675,0;5.5369,15.2352,0;4.5986,15.5809,0;1.8328,8.0742,0;2.7712,7.7285,0;4.7227,4.7352,0;4.377,3.7969,0;-1.9417,2.9719,0;-1.0033,3.3177,0;11.2616,11.4561,0;10.493,10.8163,0;9.0687,2.0683,0;9.4144,3.0067,0;7.2942,14.6591,0;8.0627,15.2989,0;5.1912,14.2968,0;4.2528,14.6425,0;2.1786,9.0125,0;3.1169,8.6668,0;5.6611,4.3895,0;5.3154,3.4512,0;10.6218,12.2246,0;9.8533,11.5849,0;8.1304,2.414,0;8.4761,3.3524,0;7.9339,13.8906,0;8.7025,14.5303,0;4.8455,13.3585,0;3.9071,13.7042,0;2.5243,9.9508,0;3.4626,9.6051,0;6.5994,4.0438,0;6.2537,3.1055,0;9.9821,12.9932,0;9.2135,12.3534,0;7.1921,2.7598,0;7.5378,3.6981,0;8.5737,13.122,0;9.3423,13.7618,0;4.4998,12.4202,0;3.5614,12.7659,0;2.87,10.8892,0;3.8083,10.5435,0;4.154,11.4818,0;3.2157,11.8275,0;1.7812,5.4289,0;2.7195,5.0832,0;2.0281,3.2065,0;1.0898,3.5522,0;1.4355,4.4906,0;.9521,-1.8113,0;-1.9551,-1.2359,0;2.9122,.4164,0;-2.311,4.168,0;
Duplicates	ChEBI183185
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183185.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183185.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000183000-0000183249/ChEBI183185.sdf