CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI192326 (105962)

Formula C₃₅H₅₈O₅

MW 558.84

InChIKey DJPSDNJBZWPDDE-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 98

Number_Heavy_Atoms 40

Number_Rings 0

Number_Bonds 97

Rotat_Bonds 30

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 8.91

logP 9.2763

PSA 72.83

MR 171.721

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -251.37272

PM7_Total_Energy_ev -6558.92326

PM7_Electronic_Energy_ev -73805.99941

PM7_Dipole_Debye 4.70361

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.612

PM7_LUMO_Energy_ev 0.777

PM7_COSMO_Area_square_ang 602.01

PM7_COSMO_Volue_cubic_ang 815.77

PM7_Electron_Affinity_ev -0.777

PM7_Ionization_Energy_ev 9.612

PM7_Energy_Gap_ev 10.389

PM7_Global_Hardness_ev 5.1945

PM7_Global_Softness_ev 0.1925113100394648

PM7_Chemical_Potential_ev -4.4175

PM7_Electronigativity_ev 4.4175

PM7_Back_Donation_Energy_ev -1.298625

PM7_Electrophilicity_ev 1.8783623303494081

OPENEYE_Name [(2~{S})-3-hydroxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate

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

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

InChI 1/C35H58O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20-21,33,36H,3-4,6,8-9,14-15,18-19,22-32H2,1-2H3

InChI_3D 1S/C35H58O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20-21,33,36H,3-4,6,8-9,14-15,18-19,22-32H2,1-2H3/b7-5-,12-10-,13-11-,17-16-,21-20-/t33-/m0/s1

AuxInfo 1/0/N:13,14,18,24,7,26,5,20,16,9,3,10,1,21,15,2,4,17,27,6,8,30,19,32,25,31,28,29,22,23,33,34,35,11,12,38,36,37,39,40/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s19;s20s24;s21;s22s25;s23;s27;s29;s30s31;;;s33s34;d11;d12;s33;s11s34;s12s35;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;s38;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;9.5,12.5981,0;10.366,12.0981,0;7,3.4641,0;10.366,4.0981,0;-2,-3.4641,0;9.5,16.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.5,13.5981,0;10.366,11.0981,0;6,3.4641,0;10.366,5.0981,0;9.5,15.5981,0;4,3.4641,0;9.5,14.5981,0;10.366,10.0981,0;5,3.4641,0;10.366,6.0981,0;10.366,9.0981,0;10.366,7.0981,0;10.366,8.0981,0;10.5,2.5981,0;8.5,2.5981,0;9.5,2.5981,0;7.5,4.3301,0;11.2321,3.5981,0;11.5,2.5981,0;7.5,2.5981,0;9.5,3.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;9.067,12.3481,0;10.799,12.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;10,16.5981,0;9,16.5981,0;9.5,17.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;10,13.5981,0;9,13.5981,0;9.866,11.0981,0;10.866,11.0981,0;6,3.9641,0;6,2.9641,0;10.866,5.0981,0;9.866,5.0981,0;9,15.5981,0;10,15.5981,0;4,2.9641,0;4,3.9641,0;10,14.5981,0;9,14.5981,0;9.866,10.0981,0;10.866,10.0981,0;5,3.9641,0;5,2.9641,0;10.866,6.0981,0;9.866,6.0981,0;9.866,9.0981,0;10.866,9.0981,0;10.866,7.0981,0;9.866,7.0981,0;9.866,8.0981,0;10.866,8.0981,0;10.5,2.0981,0;10.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;9.5,2.0981,0;11.75,2.1651,0;

Duplicates ChEBI192326

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192326.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192326.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192326.sdf

Formula	C₃₅H₅₈O₅
MW	558.84
InChIKey	DJPSDNJBZWPDDE-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	98
Number_Heavy_Atoms	40
Number_Rings	0
Number_Bonds	97
Rotat_Bonds	30
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	8.91
logP	9.2763
PSA	72.83
MR	171.721
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-251.37272
PM7_Total_Energy_ev	-6558.92326
PM7_Electronic_Energy_ev	-73805.99941
PM7_Dipole_Debye	4.70361
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.612
PM7_LUMO_Energy_ev	0.777
PM7_COSMO_Area_square_ang	602.01
PM7_COSMO_Volue_cubic_ang	815.77
PM7_Electron_Affinity_ev	-0.777
PM7_Ionization_Energy_ev	9.612
PM7_Energy_Gap_ev	10.389
PM7_Global_Hardness_ev	5.1945
PM7_Global_Softness_ev	0.1925113100394648
PM7_Chemical_Potential_ev	-4.4175
PM7_Electronigativity_ev	4.4175
PM7_Back_Donation_Energy_ev	-1.298625
PM7_Electrophilicity_ev	1.8783623303494081
OPENEYE_Name	[(2~{S})-3-hydroxy-2-[(~{Z})-tetradec-9-enoyl]oxy-propyl] (6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(CO)OC(=O)CCCCCCCC=CCCCC
Canonical_SMILES	CCCC/C=CCCCCCCCC(=O)O[C@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)CO
InChI	1/C35H58O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20-21,33,36H,3-4,6,8-9,14-15,18-19,22-32H2,1-2H3
InChI_3D	1S/C35H58O5/c1-3-5-7-9-11-13-15-16-17-18-20-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-19-14-12-10-8-6-4-2/h5,7,10-13,16-17,20-21,33,36H,3-4,6,8-9,14-15,18-19,22-32H2,1-2H3/b7-5-,12-10-,13-11-,17-16-,21-20-/t33-/m0/s1
AuxInfo	1/0/N:13,14,18,24,7,26,5,20,16,9,3,10,1,21,15,2,4,17,27,6,8,30,19,32,25,31,28,29,22,23,33,34,35,11,12,38,36,37,39,40/rA:98cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;w5;w6;;w9;;;;;s1s2;s3s5;s4s6;s7s13;s8;s9;s10;s11;s12;s14;s19;s20s24;s21;s22s25;s23;s27;s29;s30s31;;;s33s34;d11;d12;s33;s11s34;s12s35;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;s38;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;0,-3.4641,0;2,3.4641,0;9.5,12.5981,0;10.366,12.0981,0;7,3.4641,0;10.366,4.0981,0;-2,-3.4641,0;9.5,16.5981,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;9.5,13.5981,0;10.366,11.0981,0;6,3.4641,0;10.366,5.0981,0;9.5,15.5981,0;4,3.4641,0;9.5,14.5981,0;10.366,10.0981,0;5,3.4641,0;10.366,6.0981,0;10.366,9.0981,0;10.366,7.0981,0;10.366,8.0981,0;10.5,2.5981,0;8.5,2.5981,0;9.5,2.5981,0;7.5,4.3301,0;11.2321,3.5981,0;11.5,2.5981,0;7.5,2.5981,0;9.5,3.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;.25,-3.8971,0;1.75,3.8971,0;9.067,12.3481,0;10.799,12.3481,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;10,16.5981,0;9,16.5981,0;9.5,17.0981,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;10,13.5981,0;9,13.5981,0;9.866,11.0981,0;10.866,11.0981,0;6,3.9641,0;6,2.9641,0;10.866,5.0981,0;9.866,5.0981,0;9,15.5981,0;10,15.5981,0;4,2.9641,0;4,3.9641,0;10,14.5981,0;9,14.5981,0;9.866,10.0981,0;10.866,10.0981,0;5,3.9641,0;5,2.9641,0;10.866,6.0981,0;9.866,6.0981,0;9.866,9.0981,0;10.866,9.0981,0;10.866,7.0981,0;9.866,7.0981,0;9.866,8.0981,0;10.866,8.0981,0;10.5,2.0981,0;10.5,3.0981,0;8.5,3.0981,0;8.5,2.0981,0;9.5,2.0981,0;11.75,2.1651,0;
Duplicates	ChEBI192326
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192326.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192326.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000192250-0000192499/ChEBI192326.sdf