CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178353 (94488)

Formula C₄₁H₆₈O₅

MW 640.99

InChIKey SITPDZFUQHCMGN-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 114

Number_Heavy_Atoms 46

Number_Rings 0

Number_Bonds 113

Rotat_Bonds 35

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 11.22

logP 11.3929

PSA 72.83

MR 200.089

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -265.52127

PM7_Total_Energy_ev -7431.05231

PM7_Electronic_Energy_ev -93176.92741

PM7_Dipole_Debye 2.65147

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.531

PM7_LUMO_Energy_ev 0.799

PM7_COSMO_Area_square_ang 636.12

PM7_COSMO_Volue_cubic_ang 974.02

PM7_Electron_Affinity_ev -0.799

PM7_Ionization_Energy_ev 9.531

PM7_Energy_Gap_ev 10.33

PM7_Global_Hardness_ev 5.165

PM7_Global_Softness_ev 0.1936108422071636

PM7_Chemical_Potential_ev -4.366

PM7_Electronigativity_ev 4.366

PM7_Back_Donation_Energy_ev -1.29125

PM7_Electrophilicity_ev 1.8453006776379477

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (11~{Z},14~{Z})-icosa-11,14-dienoate

SMILES C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)O

Canonical_SMILES CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)O

InChI 1/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,25,27,39,42H,3-5,7,9-10,15-16,20,22-24,26,28-38H2,1-2H3

InChI_3D 1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,25,27,39,42H,3-5,7,9-10,15-16,20,22-24,26,28-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18-,27-25-/t39-/m0/s1

AuxInfo 1/0/N:16,15,27,21,33,9,29,5,23,18,11,3,7,1,20,17,8,2,12,24,4,30,19,34,6,36,10,38,22,37,28,35,31,32,25,26,39,40,41,13,14,44,42,43,45,46/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25s28;s26;s27s29;s30;s32;s34;s35;s36s37;;;s39s40;d13;d14;s41;s13s39;s14s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s44;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;24.5,2.5981,0;22.5,2.5981,0;0,-3.4641,0;2,3.4641,0;25,3.4641,0;22,1.7321,0;7,3.4641,0;12,1.7321,0;-2,-3.4641,0;30,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;23.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;26,3.4641,0;21,1.7321,0;6,3.4641,0;13,1.7321,0;29,3.4641,0;4,3.4641,0;27,3.4641,0;20,1.7321,0;5,3.4641,0;14,1.7321,0;28,3.4641,0;19,1.7321,0;15,1.7321,0;18,1.7321,0;16,1.7321,0;17,1.7321,0;8.5,2.5981,0;10.5,2.5981,0;9.5,2.5981,0;7.5,4.3301,0;11.5,.866,0;9.5,1.5981,0;7.5,2.5981,0;11.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;24.75,2.1651,0;22.25,3.0311,0;.25,-3.8971,0;1.75,3.8971,0;24.75,3.8971,0;22.25,1.299,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;30,2.9641,0;30,3.9641,0;30.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;23.5,3.0981,0;23.5,2.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;26,2.9641,0;26,3.9641,0;21,2.2321,0;21,1.2321,0;6,3.9641,0;6,2.9641,0;13,1.2321,0;13,2.2321,0;29,3.9641,0;29,2.9641,0;4,2.9641,0;4,3.9641,0;27,2.9641,0;27,3.9641,0;20,2.2321,0;20,1.2321,0;5,3.9641,0;5,2.9641,0;14,1.2321,0;14,2.2321,0;28,3.9641,0;28,2.9641,0;19,2.2321,0;19,1.2321,0;15,1.2321,0;15,2.2321,0;18,2.2321,0;18,1.2321,0;16,1.2321,0;16,2.2321,0;17,2.2321,0;17,1.2321,0;8.5,3.0981,0;8.5,2.0981,0;10.5,2.0981,0;10.5,3.0981,0;9.5,3.0981,0;9.067,1.3481,0;

Duplicates ChEBI178353

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178353.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178353.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178353.sdf

Formula	C₄₁H₆₈O₅
MW	640.99
InChIKey	SITPDZFUQHCMGN-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	114
Number_Heavy_Atoms	46
Number_Rings	0
Number_Bonds	113
Rotat_Bonds	35
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	11.22
logP	11.3929
PSA	72.83
MR	200.089
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-265.52127
PM7_Total_Energy_ev	-7431.05231
PM7_Electronic_Energy_ev	-93176.92741
PM7_Dipole_Debye	2.65147
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.531
PM7_LUMO_Energy_ev	0.799
PM7_COSMO_Area_square_ang	636.12
PM7_COSMO_Volue_cubic_ang	974.02
PM7_Electron_Affinity_ev	-0.799
PM7_Ionization_Energy_ev	9.531
PM7_Energy_Gap_ev	10.33
PM7_Global_Hardness_ev	5.165
PM7_Global_Softness_ev	0.1936108422071636
PM7_Chemical_Potential_ev	-4.366
PM7_Electronigativity_ev	4.366
PM7_Back_Donation_Energy_ev	-1.29125
PM7_Electrophilicity_ev	1.8453006776379477
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (11~{Z},14~{Z})-icosa-11,14-dienoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCC=CCCCCC)O
Canonical_SMILES	CCCCC/C=CC/C=CCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)O
InChI	1/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,25,27,39,42H,3-5,7,9-10,15-16,20,22-24,26,28-38H2,1-2H3
InChI_3D	1S/C41H68O5/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-36-41(44)46-38-39(42)37-45-40(43)35-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h6,8,11-14,17-19,21,25,27,39,42H,3-5,7,9-10,15-16,20,22-24,26,28-38H2,1-2H3/b8-6-,13-11-,14-12-,19-17-,21-18-,27-25-/t39-/m0/s1
AuxInfo	1/0/N:16,15,27,21,33,9,29,5,23,18,11,3,7,1,20,17,8,2,12,24,4,30,19,34,6,36,10,38,22,37,28,35,31,32,25,26,39,40,41,13,14,44,42,43,45,46/rA:114cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25s28;s26;s27s29;s30;s32;s34;s35;s36s37;;;s39s40;d13;d14;s41;s13s39;s14s40;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s15;s15;s15;s16;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;s44;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;24.5,2.5981,0;22.5,2.5981,0;0,-3.4641,0;2,3.4641,0;25,3.4641,0;22,1.7321,0;7,3.4641,0;12,1.7321,0;-2,-3.4641,0;30,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;23.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;26,3.4641,0;21,1.7321,0;6,3.4641,0;13,1.7321,0;29,3.4641,0;4,3.4641,0;27,3.4641,0;20,1.7321,0;5,3.4641,0;14,1.7321,0;28,3.4641,0;19,1.7321,0;15,1.7321,0;18,1.7321,0;16,1.7321,0;17,1.7321,0;8.5,2.5981,0;10.5,2.5981,0;9.5,2.5981,0;7.5,4.3301,0;11.5,.866,0;9.5,1.5981,0;7.5,2.5981,0;11.5,2.5981,0;.5,0,0;-1.5,1.7321,0;-1,-.866,0;-.75,3.0311,0;1,-2.5981,0;1.75,2.1651,0;24.75,2.1651,0;22.25,3.0311,0;.25,-3.8971,0;1.75,3.8971,0;24.75,3.8971,0;22.25,1.299,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;30,2.9641,0;30,3.9641,0;30.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;23.5,3.0981,0;23.5,2.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;26,2.9641,0;26,3.9641,0;21,2.2321,0;21,1.2321,0;6,3.9641,0;6,2.9641,0;13,1.2321,0;13,2.2321,0;29,3.9641,0;29,2.9641,0;4,2.9641,0;4,3.9641,0;27,2.9641,0;27,3.9641,0;20,2.2321,0;20,1.2321,0;5,3.9641,0;5,2.9641,0;14,1.2321,0;14,2.2321,0;28,3.9641,0;28,2.9641,0;19,2.2321,0;19,1.2321,0;15,1.2321,0;15,2.2321,0;18,2.2321,0;18,1.2321,0;16,1.2321,0;16,2.2321,0;17,2.2321,0;17,1.2321,0;8.5,3.0981,0;8.5,2.0981,0;10.5,2.0981,0;10.5,3.0981,0;9.5,3.0981,0;9.067,1.3481,0;
Duplicates	ChEBI178353
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178353.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178353.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178353.sdf