CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI188212 (102569)

Formula C₃₆H₆₄O₅

MW 576.9

InChIKey XPGUEPBYNVJPCL-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 105

Number_Heavy_Atoms 41

Number_Rings 0

Number_Bonds 104

Rotat_Bonds 33

Unbranched_Chain 17

Chiral_Centers 1

ONatoms 5

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 5

Lipinski_Violations 2

XLogP3 0

XLogP 11.12

logP 10.1144

PSA 72.83

MR 177.476

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -303.20846

PM7_Total_Energy_ev -6764.31721

PM7_Electronic_Energy_ev -75074.25276

PM7_Dipole_Debye 1.90048

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.541

PM7_LUMO_Energy_ev 0.934

PM7_COSMO_Area_square_ang 644.09

PM7_COSMO_Volue_cubic_ang 866.38

PM7_Electron_Affinity_ev -0.934

PM7_Ionization_Energy_ev 9.541

PM7_Energy_Gap_ev 10.475

PM7_Global_Hardness_ev 5.2375

PM7_Global_Softness_ev 0.1909307875894988

PM7_Chemical_Potential_ev -4.3035

PM7_Electronigativity_ev 4.3035

PM7_Back_Donation_Energy_ev -1.309375

PM7_Electrophilicity_ev 1.7680298090692124

OPENEYE_Name [(2~{S})-3-hydroxy-2-pentadecanoyloxy-propyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate

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

Canonical_SMILES CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO

InChI 1/C36H64O5/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(38)40-33-34(32-37)41-36(39)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h11,13,17-18,21-22,34,37H,3-10,12,14-16,19-20,23-33H2,1-2H3

InChI_3D 1S/C36H64O5/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(38)40-33-34(32-37)41-36(39)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h11,13,17-18,21-22,34,37H,3-10,12,14-16,19-20,23-33H2,1-2H3/b13-11-,18-17-,22-21-/t34-/m0/s1

AuxInfo 1/0/N:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,33,2,1,11,31,3,5,29,13,27,19,25,21,22,15,16,34,35,36,7,8,39,37,38,40,41/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15s19;s16;s17s20;s18;s22;s24;s25;s26;s27;s28;s29;s30;s31s32;;;s34s35;d7;d8;s34;s7s35;s8s36;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s39;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-3,6.9282,0;-4.134,10.1603,0;-.5,-6.0622,0;7.9904,17.1602,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-2.5,6.0622,0;-3.2679,10.6603,0;-1,-5.1962,0;7.1244,16.6602,0;-1.5,4.3301,0;-2,-3.4641,0;-2,5.1962,0;-2.4019,11.1603,0;-1.5,-4.3301,0;6.2583,16.1602,0;-1.5359,11.6603,0;5.3923,15.6603,0;-.6699,12.1603,0;4.5263,15.1603,0;.1962,12.6603,0;3.6603,14.6603,0;1.0622,13.1603,0;2.7942,14.1603,0;1.9282,13.6603,0;-5.5,9.5263,0;-4.5,7.7942,0;-5,8.6603,0;-2.5,7.7942,0;-5,10.6603,0;-6,10.3923,0;-4,6.9282,0;-4.134,9.1603,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;8.2404,16.7272,0;7.7404,17.5933,0;8.4234,17.4102,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-2.067,6.3122,0;-2.933,5.8122,0;-3.5179,11.0933,0;-3.0179,10.2272,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.8744,17.0933,0;7.3744,16.2272,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-1.567,5.4462,0;-2.433,4.9462,0;-2.6519,11.5933,0;-2.1519,10.7272,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.0083,16.5933,0;6.5083,15.7272,0;-1.7859,12.0933,0;-1.2859,11.2272,0;5.1423,16.0933,0;5.6423,15.2272,0;-.9199,12.5933,0;-.4199,11.7272,0;4.2763,15.5933,0;4.7763,14.7272,0;-.0538,13.0933,0;.4462,12.2272,0;3.4103,15.0933,0;3.9103,14.2272,0;.8122,13.5933,0;1.3122,12.7272,0;3.0442,13.7272,0;2.5442,14.5933,0;1.6782,14.0933,0;2.1782,13.2272,0;-5.933,9.2763,0;-5.067,9.7763,0;-4.067,8.0442,0;-4.933,7.5442,0;-5.433,8.4103,0;-6.5,10.3923,0;

Duplicates ChEBI188212

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188212.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188212.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188212.sdf

Formula	C₃₆H₆₄O₅
MW	576.9
InChIKey	XPGUEPBYNVJPCL-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	105
Number_Heavy_Atoms	41
Number_Rings	0
Number_Bonds	104
Rotat_Bonds	33
Unbranched_Chain	17
Chiral_Centers	1
ONatoms	5
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	5
Lipinski_Violations	2
XLogP3	0
XLogP	11.12
logP	10.1144
PSA	72.83
MR	177.476
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-303.20846
PM7_Total_Energy_ev	-6764.31721
PM7_Electronic_Energy_ev	-75074.25276
PM7_Dipole_Debye	1.90048
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.541
PM7_LUMO_Energy_ev	0.934
PM7_COSMO_Area_square_ang	644.09
PM7_COSMO_Volue_cubic_ang	866.38
PM7_Electron_Affinity_ev	-0.934
PM7_Ionization_Energy_ev	9.541
PM7_Energy_Gap_ev	10.475
PM7_Global_Hardness_ev	5.2375
PM7_Global_Softness_ev	0.1909307875894988
PM7_Chemical_Potential_ev	-4.3035
PM7_Electronigativity_ev	4.3035
PM7_Back_Donation_Energy_ev	-1.309375
PM7_Electrophilicity_ev	1.7680298090692124
OPENEYE_Name	[(2~{S})-3-hydroxy-2-pentadecanoyloxy-propyl] (6~{Z},9~{Z},12~{Z})-octadeca-6,9,12-trienoate
SMILES	C(=CCC=CCCCCC)CC=CCCCCC(=O)OCC(CO)OC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=CC/C=CC/C=CCCCCC)CO
InChI	1/C36H64O5/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(38)40-33-34(32-37)41-36(39)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h11,13,17-18,21-22,34,37H,3-10,12,14-16,19-20,23-33H2,1-2H3
InChI_3D	1S/C36H64O5/c1-3-5-7-9-11-13-15-17-18-19-21-22-24-26-28-30-35(38)40-33-34(32-37)41-36(39)31-29-27-25-23-20-16-14-12-10-8-6-4-2/h11,13,17-18,21-22,34,37H,3-10,12,14-16,19-20,23-33H2,1-2H3/b13-11-,18-17-,22-21-/t34-/m0/s1
AuxInfo	1/0/N:9,10,17,18,23,24,20,26,14,28,6,30,4,32,12,33,2,1,11,31,3,5,29,13,27,19,25,21,22,15,16,34,35,36,7,8,39,37,38,40,41/rA:105cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;;;s1s3;s2s4;s5;s6;s7;s8;s9;s10;s13;s14;s15s19;s16;s17s20;s18;s22;s24;s25;s26;s27;s28;s29;s30;s31s32;;;s34s35;d7;d8;s34;s7s35;s8s36;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s39;/rC:;-.5,-.866,0;-1,1.7321,0;-2.5,-.866,0;-.5,2.5981,0;-3,-1.7321,0;-3,6.9282,0;-4.134,10.1603,0;-.5,-6.0622,0;7.9904,17.1602,0;-.5,.866,0;-1.5,-.866,0;-1,3.4641,0;-2.5,-2.5981,0;-2.5,6.0622,0;-3.2679,10.6603,0;-1,-5.1962,0;7.1244,16.6602,0;-1.5,4.3301,0;-2,-3.4641,0;-2,5.1962,0;-2.4019,11.1603,0;-1.5,-4.3301,0;6.2583,16.1602,0;-1.5359,11.6603,0;5.3923,15.6603,0;-.6699,12.1603,0;4.5263,15.1603,0;.1962,12.6603,0;3.6603,14.6603,0;1.0622,13.1603,0;2.7942,14.1603,0;1.9282,13.6603,0;-5.5,9.5263,0;-4.5,7.7942,0;-5,8.6603,0;-2.5,7.7942,0;-5,10.6603,0;-6,10.3923,0;-4,6.9282,0;-4.134,9.1603,0;.5,0,0;-.25,-1.299,0;-1.5,1.7321,0;-2.75,-.433,0;0,2.5981,0;-3.5,-1.7321,0;-.067,-5.8122,0;-.933,-6.3122,0;-.25,-6.4952,0;8.2404,16.7272,0;7.7404,17.5933,0;8.4234,17.4102,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;-1.433,3.2141,0;-.567,3.7141,0;-2.067,-2.3481,0;-2.933,-2.8481,0;-2.067,6.3122,0;-2.933,5.8122,0;-3.5179,11.0933,0;-3.0179,10.2272,0;-1.433,-5.4462,0;-.567,-4.9462,0;6.8744,17.0933,0;7.3744,16.2272,0;-1.933,4.0801,0;-1.067,4.5801,0;-1.567,-3.2141,0;-2.433,-3.7141,0;-1.567,5.4462,0;-2.433,4.9462,0;-2.6519,11.5933,0;-2.1519,10.7272,0;-1.933,-4.5801,0;-1.067,-4.0801,0;6.0083,16.5933,0;6.5083,15.7272,0;-1.7859,12.0933,0;-1.2859,11.2272,0;5.1423,16.0933,0;5.6423,15.2272,0;-.9199,12.5933,0;-.4199,11.7272,0;4.2763,15.5933,0;4.7763,14.7272,0;-.0538,13.0933,0;.4462,12.2272,0;3.4103,15.0933,0;3.9103,14.2272,0;.8122,13.5933,0;1.3122,12.7272,0;3.0442,13.7272,0;2.5442,14.5933,0;1.6782,14.0933,0;2.1782,13.2272,0;-5.933,9.2763,0;-5.067,9.7763,0;-4.067,8.0442,0;-4.933,7.5442,0;-5.433,8.4103,0;-6.5,10.3923,0;
Duplicates	ChEBI188212
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188212.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188212.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000188000-0000188249/ChEBI188212.sdf