CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192201 (105852)

Formula C₃₇H₆₂O₅

MW 586.89

InChIKey LQPOSGRNWNZNHI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 104

Number_Heavy_Atoms 42

Number_Rings 0

Number_Bonds 103

Rotat_Bonds 32

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 9.9

logP 10.0565

PSA 72.83

MR 181.335

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -264.27391

PM7_Total_Energy_ev -6858.7444

PM7_Electronic_Energy_ev -83800.88719

PM7_Dipole_Debye 2.09481

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.527

PM7_LUMO_Energy_ev 0.86

PM7_COSMO_Area_square_ang 573.06

PM7_COSMO_Volue_cubic_ang 890.25

PM7_Electron_Affinity_ev -0.86

PM7_Ionization_Energy_ev 9.527

PM7_Energy_Gap_ev 10.387

PM7_Global_Hardness_ev 5.1935

PM7_Global_Softness_ev 0.1925483777799172

PM7_Chemical_Potential_ev -4.3335

PM7_Electronigativity_ev 4.3335

PM7_Back_Donation_Energy_ev -1.298375

PM7_Electrophilicity_ev 1.8079543901030133

OPENEYE_Name [(1~{S})-1-[[(~{Z})-hexadec-9-enoyl]oxymethyl]-2-hydroxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCC

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

InChI 1/C37H62O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,22,24,35,38H,3-4,6,8-10,12,15,19-21,23,25-34H2,1-2H3

InChI_3D 1S/C37H62O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,22,24,35,38H,3-4,6,8-10,12,15,19-21,23,25-34H2,1-2H3/b7-5-,13-11-,16-14-,18-17-,24-22-/t35-/m0/s1

AuxInfo 1/0/N:13,14,18,24,7,30,5,31,16,26,3,20,1,9,15,10,2,4,21,17,27,6,32,8,34,19,33,25,28,29,22,23,35,36,37,11,12,40,38,39,41,42/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s19;s20;s21;s22;s23s25;s24;s26s30;s27;s28;s32s33;;;s35s36;d11;d12;s35;s11s36;s12s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s40;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,0,0;0,-3.4641,0;-4,0,0;3.0263,-11.5622,0;3.0263,-10.5622,0;-3.9019,-6.5622,0;-6.5,-4.3301,0;-2,-3.4641,0;8.2224,-14.5622,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-1,-3.4641,0;-4.5,-.866,0;3.8923,-12.0622,0;2.1603,-10.0622,0;-3.0359,-7.0622,0;-6,-3.4641,0;7.3564,-14.0622,0;-5,-1.7321,0;4.7583,-12.5622,0;1.2942,-9.5622,0;-2.1699,-7.5622,0;-5.5,-2.5981,0;6.4904,-13.5622,0;5.6244,-13.0622,0;.4282,-9.0622,0;-1.3038,-8.0622,0;-.4378,-8.5622,0;-7.366,-5.5622,0;-5.634,-6.5622,0;-6.5,-6.0622,0;-3.9019,-5.5622,0;-7.5,-4.3301,0;-8.232,-5.0622,0;-4.768,-7.0622,0;-6,-5.1962,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1,-2.5981,0;-2.75,-.433,0;.25,-3.8971,0;-4.25,.433,0;2.5933,-11.8122,0;3.4593,-10.3122,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;8.4724,-14.1292,0;7.9724,-14.9952,0;8.6554,-14.8122,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,-1.116,0;-4.933,-.616,0;4.1423,-11.6292,0;3.6423,-12.4952,0;1.9103,-10.4952,0;2.4103,-9.6292,0;-2.7859,-6.6292,0;-3.2859,-7.4952,0;-6.433,-3.2141,0;-5.567,-3.7141,0;7.1064,-14.4952,0;7.6064,-13.6292,0;-4.567,-1.9821,0;-5.433,-1.482,0;5.0083,-12.1292,0;4.5083,-12.9952,0;1.0442,-9.9952,0;1.5442,-9.1292,0;-1.9199,-7.1292,0;-2.4199,-7.9952,0;-5.933,-2.3481,0;-5.067,-2.8481,0;6.2404,-13.9952,0;6.7404,-13.1292,0;5.8744,-12.6292,0;5.3744,-13.4952,0;.1782,-9.4952,0;.6782,-8.6292,0;-1.0538,-7.6292,0;-1.5538,-8.4952,0;-.6878,-8.9952,0;-.1878,-8.1292,0;-7.616,-5.9952,0;-7.116,-5.1292,0;-5.384,-6.1292,0;-5.884,-6.9952,0;-6.75,-6.4952,0;-8.6651,-5.3122,0;

Duplicates ChEBI192201

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192201.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192201.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192201.sdf

Formula	C₃₇H₆₂O₅
MW	586.89
InChIKey	LQPOSGRNWNZNHI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	104
Number_Heavy_Atoms	42
Number_Rings	0
Number_Bonds	103
Rotat_Bonds	32
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	9.9
logP	10.0565
PSA	72.83
MR	181.335
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-264.27391
PM7_Total_Energy_ev	-6858.7444
PM7_Electronic_Energy_ev	-83800.88719
PM7_Dipole_Debye	2.09481
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.527
PM7_LUMO_Energy_ev	0.86
PM7_COSMO_Area_square_ang	573.06
PM7_COSMO_Volue_cubic_ang	890.25
PM7_Electron_Affinity_ev	-0.86
PM7_Ionization_Energy_ev	9.527
PM7_Energy_Gap_ev	10.387
PM7_Global_Hardness_ev	5.1935
PM7_Global_Softness_ev	0.1925483777799172
PM7_Chemical_Potential_ev	-4.3335
PM7_Electronigativity_ev	4.3335
PM7_Back_Donation_Energy_ev	-1.298375
PM7_Electrophilicity_ev	1.8079543901030133
OPENEYE_Name	[(1~{S})-1-[[(~{Z})-hexadec-9-enoyl]oxymethyl]-2-hydroxy-ethyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OC(CO)COC(=O)CCCCCCCC=CCCCCCC
Canonical_SMILES	CCCCCC/C=CCCCCCCCC(=O)OC[C@@H](OC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C37H62O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,22,24,35,38H,3-4,6,8-10,12,15,19-21,23,25-34H2,1-2H3
InChI_3D	1S/C37H62O5/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-37(40)42-35(33-38)34-41-36(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h5,7,11,13-14,16-18,22,24,35,38H,3-4,6,8-10,12,15,19-21,23,25-34H2,1-2H3/b7-5-,13-11-,16-14-,18-17-,24-22-/t35-/m0/s1
AuxInfo	1/0/N:13,14,18,24,7,30,5,31,16,26,3,20,1,9,15,10,2,4,21,17,27,6,32,8,34,19,33,25,28,29,22,23,35,36,37,11,12,40,38,39,41,42/rA:104cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s19;s20;s21;s22;s23s25;s24;s26s30;s27;s28;s32s33;;;s35s36;d11;d12;s35;s11s36;s12s37;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s13;s13;s13;s14;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;s40;/rC:;-1,1.7321,0;-.5,-.866,0;-2,1.7321,0;.5,-2.5981,0;-3,0,0;0,-3.4641,0;-4,0,0;3.0263,-11.5622,0;3.0263,-10.5622,0;-3.9019,-6.5622,0;-6.5,-4.3301,0;-2,-3.4641,0;8.2224,-14.5622,0;-.5,.866,0;0,-1.7321,0;-2.5,.866,0;-1,-3.4641,0;-4.5,-.866,0;3.8923,-12.0622,0;2.1603,-10.0622,0;-3.0359,-7.0622,0;-6,-3.4641,0;7.3564,-14.0622,0;-5,-1.7321,0;4.7583,-12.5622,0;1.2942,-9.5622,0;-2.1699,-7.5622,0;-5.5,-2.5981,0;6.4904,-13.5622,0;5.6244,-13.0622,0;.4282,-9.0622,0;-1.3038,-8.0622,0;-.4378,-8.5622,0;-7.366,-5.5622,0;-5.634,-6.5622,0;-6.5,-6.0622,0;-3.9019,-5.5622,0;-7.5,-4.3301,0;-8.232,-5.0622,0;-4.768,-7.0622,0;-6,-5.1962,0;.5,0,0;-.75,2.1651,0;-1,-.866,0;-2.25,2.1651,0;1,-2.5981,0;-2.75,-.433,0;.25,-3.8971,0;-4.25,.433,0;2.5933,-11.8122,0;3.4593,-10.3122,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;8.4724,-14.1292,0;7.9724,-14.9952,0;8.6554,-14.8122,0;-.067,1.116,0;-.933,.616,0;.433,-1.4821,0;-.433,-1.9821,0;-2.067,.616,0;-2.933,1.116,0;-1,-2.9641,0;-1,-3.9641,0;-4.067,-1.116,0;-4.933,-.616,0;4.1423,-11.6292,0;3.6423,-12.4952,0;1.9103,-10.4952,0;2.4103,-9.6292,0;-2.7859,-6.6292,0;-3.2859,-7.4952,0;-6.433,-3.2141,0;-5.567,-3.7141,0;7.1064,-14.4952,0;7.6064,-13.6292,0;-4.567,-1.9821,0;-5.433,-1.482,0;5.0083,-12.1292,0;4.5083,-12.9952,0;1.0442,-9.9952,0;1.5442,-9.1292,0;-1.9199,-7.1292,0;-2.4199,-7.9952,0;-5.933,-2.3481,0;-5.067,-2.8481,0;6.2404,-13.9952,0;6.7404,-13.1292,0;5.8744,-12.6292,0;5.3744,-13.4952,0;.1782,-9.4952,0;.6782,-8.6292,0;-1.0538,-7.6292,0;-1.5538,-8.4952,0;-.6878,-8.9952,0;-.1878,-8.1292,0;-7.616,-5.9952,0;-7.116,-5.1292,0;-5.384,-6.1292,0;-5.884,-6.9952,0;-6.75,-6.4952,0;-8.6651,-5.3122,0;
Duplicates	ChEBI192201
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192201.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192201.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192000-0000192249/ChEBI192201.sdf