CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184742 (99445)

Formula C₆₃H₁₁₄O₅

MW 951.59

InChIKey RHQBRHXLEMVAPU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 182

Number_Heavy_Atoms 68

Number_Rings 0

Number_Bonds 181

Rotat_Bonds 57

Unbranched_Chain 23

Chiral_Centers 1

ONatoms 5

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 22.89

logP 20.4631

PSA 61.83

MR 306.24

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -395.32892

PM7_Total_Energy_ev -10757.4206

PM7_Electronic_Energy_ev -160637.50154

PM7_Dipole_Debye 2.16865

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.466

PM7_LUMO_Energy_ev 0.955

PM7_COSMO_Area_square_ang 1022.05

PM7_COSMO_Volue_cubic_ang 1475.05

PM7_Electron_Affinity_ev -0.955

PM7_Ionization_Energy_ev 9.466

PM7_Energy_Gap_ev 10.421

PM7_Global_Hardness_ev 5.2105

PM7_Global_Softness_ev 0.19192016121293543

PM7_Chemical_Potential_ev -4.2555

PM7_Electronigativity_ev 4.2555

PM7_Back_Donation_Energy_ev -1.302625

PM7_Electrophilicity_ev 1.7377679925151137

OPENEYE_Name [(1~{R})-1-[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxymethyl]-2-octadecoxy-ethyl] (~{Z})-tetracos-15-enoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC

InChI 1/C63H114O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2)60-67-62(64)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h9,12,18,21,25,27-28,35,41,44,61H,4-8,10-11,13-17,19-20,22-24,26,29-34,36-40,42-43,45-60H2,1-3H3

InChI_3D 1S/C63H114O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2)60-67-62(64)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h9,12,18,21,25,27-28,35,41,44,61H,4-8,10-11,13-17,19-20,22-24,26,29-34,36-40,42-43,45-60H2,1-3H3/b12-9-,21-18-,28-25-,35-27-,44-41-/t61-/m1/s1

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Duplicates ChEBI184742

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184742.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184742.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184742.sdf

Formula	C₆₃H₁₁₄O₅
MW	951.59
InChIKey	RHQBRHXLEMVAPU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	182
Number_Heavy_Atoms	68
Number_Rings	0
Number_Bonds	181
Rotat_Bonds	57
Unbranched_Chain	23
Chiral_Centers	1
ONatoms	5
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	22.89
logP	20.4631
PSA	61.83
MR	306.24
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-395.32892
PM7_Total_Energy_ev	-10757.4206
PM7_Electronic_Energy_ev	-160637.50154
PM7_Dipole_Debye	2.16865
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.466
PM7_LUMO_Energy_ev	0.955
PM7_COSMO_Area_square_ang	1022.05
PM7_COSMO_Volue_cubic_ang	1475.05
PM7_Electron_Affinity_ev	-0.955
PM7_Ionization_Energy_ev	9.466
PM7_Energy_Gap_ev	10.421
PM7_Global_Hardness_ev	5.2105
PM7_Global_Softness_ev	0.19192016121293543
PM7_Chemical_Potential_ev	-4.2555
PM7_Electronigativity_ev	4.2555
PM7_Back_Donation_Energy_ev	-1.302625
PM7_Electrophilicity_ev	1.7377679925151137
OPENEYE_Name	[(1~{R})-1-[[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxymethyl]-2-octadecoxy-ethyl] (~{Z})-tetracos-15-enoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COCCCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCC=CCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCCCCCOC[C@@H](OC(=O)CCCCCCCCCCCCC/C=CCCCCCCCC)COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC
InChI	1/C63H114O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2)60-67-62(64)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h9,12,18,21,25,27-28,35,41,44,61H,4-8,10-11,13-17,19-20,22-24,26,29-34,36-40,42-43,45-60H2,1-3H3
InChI_3D	1S/C63H114O5/c1-4-7-10-13-16-19-22-25-28-30-31-32-33-34-36-39-42-45-48-51-54-57-63(65)68-61(59-66-58-55-52-49-46-43-40-37-29-26-23-20-17-14-11-8-5-2)60-67-62(64)56-53-50-47-44-41-38-35-27-24-21-18-15-12-9-6-3/h9,12,18,21,25,27-28,35,41,44,61H,4-8,10-11,13-17,19-20,22-24,26,29-34,36-40,42-43,45-60H2,1-3H3/b12-9-,21-18-,28-25-,35-27-,44-41-/t61-/m1/s1
AuxInfo	1/0/N:14,15,13,25,26,19,32,33,7,37,38,5,39,42,17,34,45,3,28,48,1,21,50,16,9,51,2,10,52,22,29,35,40,43,4,46,53,18,49,54,6,47,55,8,44,56,20,41,57,27,36,58,30,31,59,23,24,60,62,61,63,11,12,64,65,68,66,67/rA:182cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s15;s20;s21;s22;s23s27;s24;s25;s26;s28;s29;s31;s32;s33;s34s37;s35;s36;s38;s40;s41;s42;s43;s44;s45;s46s47;s48;s50;s51;s52;s53;s54;s55;s56;s57;s58;s59;;;s61s62;d11;d12;s11s61;s12s63;s60s62;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;s14;s14;s15;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;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;s62;s63;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,3.4641,0;0,-3.4641,0;-4,3.4641,0;6.8564,18.3923,0;6.8564,17.3923,0;-6.5,7.7942,0;-5.2679,10.3923,0;-2,-3.4641,0;11.5885,14.1961,0;-17,27.7128,0;-.5,.866,0;0,-1.7321,0;-2.5,2.5981,0;-1,-3.4641,0;-4.5,4.3301,0;7.7224,18.8923,0;5.9904,16.8923,0;-6,6.9282,0;-4.4019,10.8923,0;11.0885,15.0622,0;-16.5,26.8468,0;-5,5.1962,0;8.5885,19.3923,0;5.1244,16.3923,0;-5.5,6.0622,0;-3.5359,11.3923,0;10.5885,15.9282,0;-16,25.9808,0;9.0885,18.5263,0;4.2583,15.8923,0;-2.6699,11.8923,0;10.0885,16.7942,0;-15.5,25.1147,0;9.5885,17.6602,0;3.3923,15.3923,0;-1.8038,12.3923,0;-15,24.2487,0;2.5263,14.8923,0;-.9378,12.8923,0;-14.5,23.3827,0;1.6603,14.3923,0;-.0718,13.3923,0;-14,22.5167,0;.7942,13.8923,0;-13.5,21.6506,0;-13,20.7846,0;-12.5,19.9186,0;-12,19.0526,0;-11.5,18.1865,0;-11,17.3205,0;-10.5,16.4545,0;-10,15.5885,0;-9.5,14.7224,0;-9,13.8564,0;-8.5,12.9904,0;-6.5,9.5263,0;-7.5,11.2583,0;-7,10.3923,0;-7.5,7.7942,0;-5.2679,9.3923,0;-6,8.6603,0;-6.134,10.8923,0;-8,12.1244,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,1.299,0;1,-2.5981,0;-2.75,3.8971,0;.25,-3.8971,0;-4.25,3.0311,0;6.4234,18.6423,0;7.2894,17.1423,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;11.1554,13.9461,0;12.0215,14.4461,0;11.8385,13.7631,0;-16.567,27.9628,0;-17.433,27.4628,0;-17.25,28.1458,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,2.8481,0;-2.933,2.3481,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,4.5801,0;-4.933,4.0801,0;7.9724,18.4593,0;7.4724,19.3253,0;5.7404,17.3253,0;6.2404,16.4593,0;-6.433,6.6782,0;-5.567,7.1782,0;-4.1519,10.4593,0;-4.6519,11.3253,0;11.5215,15.3122,0;10.6554,14.8122,0;-16.933,26.5968,0;-16.067,27.0968,0;-4.567,5.4462,0;-5.433,4.9462,0;9.0215,19.6423,0;8.3385,19.8253,0;4.8744,16.8253,0;5.3744,15.9593,0;-5.933,5.8122,0;-5.067,6.3122,0;-3.2859,10.9593,0;-3.7859,11.8253,0;11.0215,16.1782,0;10.1554,15.6782,0;-16.433,25.7308,0;-15.567,26.2308,0;8.6554,18.2763,0;9.5215,18.7763,0;4.0083,16.3253,0;4.5083,15.4593,0;-2.4199,11.4593,0;-2.9199,12.3253,0;10.5215,17.0442,0;9.6554,16.5442,0;-15.933,24.8647,0;-15.067,25.3647,0;9.1554,17.4102,0;10.0215,17.9102,0;3.1423,15.8253,0;3.6423,14.9593,0;-1.5538,11.9593,0;-2.0538,12.8253,0;-15.433,23.9987,0;-14.567,24.4987,0;2.2763,15.3253,0;2.7763,14.4593,0;-.6878,12.4593,0;-1.1878,13.3253,0;-14.933,23.1327,0;-14.067,23.6327,0;1.4103,14.8253,0;1.9103,13.9593,0;.1782,12.9593,0;-.3218,13.8253,0;-14.433,22.2667,0;-13.567,22.7667,0;.5442,14.3253,0;1.0442,13.4593,0;-13.933,21.4006,0;-13.067,21.9006,0;-13.433,20.5346,0;-12.567,21.0346,0;-12.933,19.6686,0;-12.067,20.1686,0;-12.433,18.8026,0;-11.567,19.3026,0;-11.933,17.9365,0;-11.067,18.4365,0;-11.433,17.0705,0;-10.567,17.5705,0;-10.933,16.2045,0;-10.067,16.7045,0;-10.433,15.3385,0;-9.567,15.8385,0;-9.933,14.4724,0;-9.067,14.9724,0;-9.433,13.6064,0;-8.567,14.1064,0;-8.933,12.7404,0;-8.067,13.2404,0;-6.933,9.2763,0;-6.067,9.7763,0;-7.067,11.5083,0;-7.933,11.0083,0;-7.433,10.1423,0;
Duplicates	ChEBI184742
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184742.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184742.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184500-0000184749/ChEBI184742.sdf