CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI191290 (105126)

Formula C₃₈H₇₀O₅

MW 606.97

InChIKey MNZKISJSRMZONY-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 113

Number_Heavy_Atoms 43

Number_Rings 0

Number_Bonds 112

Rotat_Bonds 36

Unbranched_Chain 19

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 12.76

logP 11.1186

PSA 72.83

MR 187.564

ABS 0.17

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -344.21268

PM7_Total_Energy_ev -7092.0925

PM7_Electronic_Energy_ev -83493.89446

PM7_Dipole_Debye 4.49396

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.582

PM7_LUMO_Energy_ev 0.85

PM7_COSMO_Area_square_ang 646.11

PM7_COSMO_Volue_cubic_ang 918.31

PM7_Electron_Affinity_ev -0.85

PM7_Ionization_Energy_ev 9.582

PM7_Energy_Gap_ev 10.432

PM7_Global_Hardness_ev 5.216

PM7_Global_Softness_ev 0.19171779141104295

PM7_Chemical_Potential_ev -4.366

PM7_Electronigativity_ev 4.366

PM7_Back_Donation_Energy_ev -1.304

PM7_Electrophilicity_ev 1.8272580521472392

OPENEYE_Name [(1~{S})-1-(hydroxymethyl)-2-pentadecanoyloxy-ethyl] (11~{Z},14~{Z})-icosa-11,14-dienoate

SMILES C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC

Canonical_SMILES CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO

InChI 1/C38H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36,39H,3-10,12,14-16,19-35H2,1-2H3

InChI_3D 1S/C38H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36,39H,3-10,12,14-16,19-35H2,1-2H3/b13-11-,18-17-/t36-/m0/s1

AuxInfo 1/0/N:7,8,14,15,20,21,16,25,10,29,3,32,1,34,9,35,2,4,11,17,22,33,26,31,30,27,28,23,24,18,19,12,13,36,37,38,5,6,41,39,40,42,43/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33s34;;;s36s37;d5;d6;s36;s5s37;s6s38;s1;s2;s3;s4;s7;s7;s7;s8;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;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-4.4019,-9.1603,0;-7,-6.9282,0;2,-5.1962,0;7.7224,-16.1603,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-3.5359,-9.6603,0;-6.5,-6.0622,0;1.5,-4.3301,0;6.8564,-15.6603,0;.5,-2.5981,0;-3,0,0;-2.6699,-10.1603,0;-6,-5.1962,0;1,-3.4641,0;5.9904,-15.1603,0;-3.5,-.866,0;-1.8039,-10.6603,0;-5.5,-4.3301,0;5.1243,-14.6603,0;-4,-1.7321,0;-.9378,-11.1603,0;-5,-3.4641,0;4.2583,-14.1603,0;-4.5,-2.5981,0;-.0718,-11.6603,0;3.3923,-13.6603,0;.7942,-12.1603,0;2.5263,-13.1603,0;1.6602,-12.6603,0;-7.866,-8.1603,0;-6.134,-9.1603,0;-7,-8.6603,0;-4.4019,-8.1603,0;-8,-6.9282,0;-8.7321,-7.6603,0;-5.268,-9.6603,0;-6.5,-7.7942,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;7.9724,-15.7272,0;7.4724,-16.5933,0;8.1554,-16.4103,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-3.2859,-9.2272,0;-3.7859,-10.0933,0;-6.933,-5.8122,0;-6.067,-6.3122,0;1.933,-4.0801,0;1.067,-4.5801,0;6.6064,-16.0933,0;7.1064,-15.2272,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,-.25,0;-3.433,.25,0;-2.4199,-9.7272,0;-2.9199,-10.5933,0;-6.433,-4.9462,0;-5.567,-5.4462,0;1.433,-3.2141,0;.567,-3.7141,0;5.7404,-15.5933,0;6.2404,-14.7272,0;-3.067,-1.116,0;-3.933,-.616,0;-1.5539,-10.2272,0;-2.0539,-11.0933,0;-5.933,-4.0801,0;-5.067,-4.5801,0;4.8743,-15.0933,0;5.3743,-14.2272,0;-3.567,-1.9821,0;-4.433,-1.482,0;-.6878,-10.7272,0;-1.1878,-11.5933,0;-5.433,-3.2141,0;-4.567,-3.7141,0;4.0083,-14.5933,0;4.5083,-13.7272,0;-4.067,-2.8481,0;-4.933,-2.3481,0;.1782,-11.2272,0;-.3218,-12.0933,0;3.1423,-14.0933,0;3.6423,-13.2272,0;1.0442,-11.7272,0;.5442,-12.5933,0;2.2763,-13.5933,0;2.7763,-12.7272,0;1.9102,-12.2272,0;1.4102,-13.0933,0;-8.116,-8.5933,0;-7.616,-7.7272,0;-5.884,-8.7272,0;-6.384,-9.5933,0;-7.25,-9.0933,0;-9.1651,-7.9103,0;

Duplicates ChEBI191290

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191290.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191290.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191290.sdf

Formula	C₃₈H₇₀O₅
MW	606.97
InChIKey	MNZKISJSRMZONY-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	113
Number_Heavy_Atoms	43
Number_Rings	0
Number_Bonds	112
Rotat_Bonds	36
Unbranched_Chain	19
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	12.76
logP	11.1186
PSA	72.83
MR	187.564
ABS	0.17
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-344.21268
PM7_Total_Energy_ev	-7092.0925
PM7_Electronic_Energy_ev	-83493.89446
PM7_Dipole_Debye	4.49396
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.582
PM7_LUMO_Energy_ev	0.85
PM7_COSMO_Area_square_ang	646.11
PM7_COSMO_Volue_cubic_ang	918.31
PM7_Electron_Affinity_ev	-0.85
PM7_Ionization_Energy_ev	9.582
PM7_Energy_Gap_ev	10.432
PM7_Global_Hardness_ev	5.216
PM7_Global_Softness_ev	0.19171779141104295
PM7_Chemical_Potential_ev	-4.366
PM7_Electronigativity_ev	4.366
PM7_Back_Donation_Energy_ev	-1.304
PM7_Electrophilicity_ev	1.8272580521472392
OPENEYE_Name	[(1~{S})-1-(hydroxymethyl)-2-pentadecanoyloxy-ethyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILES	C(=CCCCCC)CC=CCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCCCCCCCCCC
Canonical_SMILES	CCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCC/C=CC/C=CCCCCC)CO
InChI	1/C38H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36,39H,3-10,12,14-16,19-35H2,1-2H3
InChI_3D	1S/C38H70O5/c1-3-5-7-9-11-13-15-17-18-19-20-21-23-25-27-29-31-33-38(41)43-36(34-39)35-42-37(40)32-30-28-26-24-22-16-14-12-10-8-6-4-2/h11,13,17-18,36,39H,3-10,12,14-16,19-35H2,1-2H3/b13-11-,18-17-/t36-/m0/s1
AuxInfo	1/0/N:7,8,14,15,20,21,16,25,10,29,3,32,1,34,9,35,2,4,11,17,22,33,26,31,30,27,28,23,24,18,19,12,13,36,37,38,5,6,41,39,40,42,43/rA:113cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;s1s2;s3;s4;s5;s6;s7;s8;s10;s11;s12;s13;s14s16;s15;s17;s18;s19;s21;s22;s23;s24;s25;s26s28;s27;s29;s31;s32;s33s34;;;s36s37;d5;d6;s36;s5s37;s6s38;s1;s2;s3;s4;s7;s7;s7;s8;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;s41;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;-4.4019,-9.1603,0;-7,-6.9282,0;2,-5.1962,0;7.7224,-16.1603,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-3.5359,-9.6603,0;-6.5,-6.0622,0;1.5,-4.3301,0;6.8564,-15.6603,0;.5,-2.5981,0;-3,0,0;-2.6699,-10.1603,0;-6,-5.1962,0;1,-3.4641,0;5.9904,-15.1603,0;-3.5,-.866,0;-1.8039,-10.6603,0;-5.5,-4.3301,0;5.1243,-14.6603,0;-4,-1.7321,0;-.9378,-11.1603,0;-5,-3.4641,0;4.2583,-14.1603,0;-4.5,-2.5981,0;-.0718,-11.6603,0;3.3923,-13.6603,0;.7942,-12.1603,0;2.5263,-13.1603,0;1.6602,-12.6603,0;-7.866,-8.1603,0;-6.134,-9.1603,0;-7,-8.6603,0;-4.4019,-8.1603,0;-8,-6.9282,0;-8.7321,-7.6603,0;-5.268,-9.6603,0;-6.5,-7.7942,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1.567,-5.4462,0;2.433,-4.9462,0;2.25,-5.6292,0;7.9724,-15.7272,0;7.4724,-16.5933,0;8.1554,-16.4103,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-3.2859,-9.2272,0;-3.7859,-10.0933,0;-6.933,-5.8122,0;-6.067,-6.3122,0;1.933,-4.0801,0;1.067,-4.5801,0;6.6064,-16.0933,0;7.1064,-15.2272,0;.067,-2.8481,0;.933,-2.3481,0;-2.567,-.25,0;-3.433,.25,0;-2.4199,-9.7272,0;-2.9199,-10.5933,0;-6.433,-4.9462,0;-5.567,-5.4462,0;1.433,-3.2141,0;.567,-3.7141,0;5.7404,-15.5933,0;6.2404,-14.7272,0;-3.067,-1.116,0;-3.933,-.616,0;-1.5539,-10.2272,0;-2.0539,-11.0933,0;-5.933,-4.0801,0;-5.067,-4.5801,0;4.8743,-15.0933,0;5.3743,-14.2272,0;-3.567,-1.9821,0;-4.433,-1.482,0;-.6878,-10.7272,0;-1.1878,-11.5933,0;-5.433,-3.2141,0;-4.567,-3.7141,0;4.0083,-14.5933,0;4.5083,-13.7272,0;-4.067,-2.8481,0;-4.933,-2.3481,0;.1782,-11.2272,0;-.3218,-12.0933,0;3.1423,-14.0933,0;3.6423,-13.2272,0;1.0442,-11.7272,0;.5442,-12.5933,0;2.2763,-13.5933,0;2.7763,-12.7272,0;1.9102,-12.2272,0;1.4102,-13.0933,0;-8.116,-8.5933,0;-7.616,-7.7272,0;-5.884,-8.7272,0;-6.384,-9.5933,0;-7.25,-9.0933,0;-9.1651,-7.9103,0;
Duplicates	ChEBI191290
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191290.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191290.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000191250-0000191499/ChEBI191290.sdf