CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI178352 (94487)

Formula C₄₀H₆₆O₅

MW 626.96

InChIKey JODFYBIHEFCIFI-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 111

Number_Heavy_Atoms 45

Number_Rings 0

Number_Bonds 110

Rotat_Bonds 34

Unbranched_Chain 18

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 10.72

logP 11.0028

PSA 72.83

MR 195.282

ABS 0.17

Solubility insoluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -260.24823

PM7_Total_Energy_ev -7280.99918

PM7_Electronic_Energy_ev -92942.17965

PM7_Dipole_Debye 2.46222

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.588

PM7_LUMO_Energy_ev 0.776

PM7_COSMO_Area_square_ang 591.87

PM7_COSMO_Volue_cubic_ang 868.24

PM7_Electron_Affinity_ev -0.776

PM7_Ionization_Energy_ev 9.588

PM7_Energy_Gap_ev 10.364

PM7_Global_Hardness_ev 5.182

PM7_Global_Softness_ev 0.19297568506368198

PM7_Chemical_Potential_ev -4.406

PM7_Electronigativity_ev 4.406

PM7_Back_Donation_Energy_ev -1.2955

PM7_Electrophilicity_ev 1.8731026630644538

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

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

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

InChI 1/C40H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-38(41)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-21,24,26,38,41H,3-5,7,9-11,16-17,22-23,25,27-37H2,1-2H3

InChI_3D 1S/C40H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-38(41)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-21,24,26,38,41H,3-5,7,9-11,16-17,22-23,25,27-37H2,1-2H3/b8-6-,14-12-,15-13-,20-18-,21-19-,26-24-/t38-/m0/s1

AuxInfo 1/0/N:16,15,27,21,33,9,34,5,29,18,23,3,11,1,7,17,20,2,8,4,12,19,24,6,30,10,35,22,37,28,36,31,32,25,26,38,39,40,13,14,43,41,42,44,45/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25s28;s26;s27;s29s33;s30;s32;s35s36;;;s38s39;d13;d14;s40;s13s38;s14s39;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;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;22.5,2.5981,0;20.5,2.5981,0;0,-3.4641,0;2,3.4641,0;23,3.4641,0;20,1.7321,0;7,3.4641,0;12,1.7321,0;-2,-3.4641,0;29,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;21.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;24,3.4641,0;19,1.7321,0;6,3.4641,0;13,1.7321,0;28,3.4641,0;4,3.4641,0;25,3.4641,0;18,1.7321,0;5,3.4641,0;14,1.7321,0;27,3.4641,0;26,3.4641,0;17,1.7321,0;15,1.7321,0;16,1.7321,0;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;22.75,2.1651,0;20.25,3.0311,0;.25,-3.8971,0;1.75,3.8971,0;22.75,3.8971,0;20.25,1.299,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;29,2.9641,0;29,3.9641,0;29.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;21.5,3.0981,0;21.5,2.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;24,2.9641,0;24,3.9641,0;19,2.2321,0;19,1.2321,0;6,3.9641,0;6,2.9641,0;13,1.2321,0;13,2.2321,0;28,3.9641,0;28,2.9641,0;4,2.9641,0;4,3.9641,0;25,2.9641,0;25,3.9641,0;18,2.2321,0;18,1.2321,0;5,3.9641,0;5,2.9641,0;14,1.2321,0;14,2.2321,0;27,3.9641,0;27,2.9641,0;26,2.9641,0;26,3.9641,0;17,2.2321,0;17,1.2321,0;15,1.2321,0;15,2.2321,0;16,2.2321,0;16,1.2321,0;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 ChEBI178352

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178352.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178352.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178352.sdf

Formula	C₄₀H₆₆O₅
MW	626.96
InChIKey	JODFYBIHEFCIFI-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	111
Number_Heavy_Atoms	45
Number_Rings	0
Number_Bonds	110
Rotat_Bonds	34
Unbranched_Chain	18
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	10.72
logP	11.0028
PSA	72.83
MR	195.282
ABS	0.17
Solubility	insoluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-260.24823
PM7_Total_Energy_ev	-7280.99918
PM7_Electronic_Energy_ev	-92942.17965
PM7_Dipole_Debye	2.46222
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.588
PM7_LUMO_Energy_ev	0.776
PM7_COSMO_Area_square_ang	591.87
PM7_COSMO_Volue_cubic_ang	868.24
PM7_Electron_Affinity_ev	-0.776
PM7_Ionization_Energy_ev	9.588
PM7_Energy_Gap_ev	10.364
PM7_Global_Hardness_ev	5.182
PM7_Global_Softness_ev	0.19297568506368198
PM7_Chemical_Potential_ev	-4.406
PM7_Electronigativity_ev	4.406
PM7_Back_Donation_Energy_ev	-1.2955
PM7_Electrophilicity_ev	1.8731026630644538
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(6~{Z},9~{Z},12~{Z},15~{Z})-octadeca-6,9,12,15-tetraenoyl]oxy-propyl] (9~{Z},12~{Z})-nonadeca-9,12-dienoate
SMILES	C(=CCC=CCC)CC=CCC=CCCCCC(=O)OCC(COC(=O)CCCCCCCC=CCC=CCCCCCC)O
Canonical_SMILES	CCCCCC/C=CC/C=CCCCCCCCC(=O)OC[C@H](COC(=O)CCCC/C=CC/C=CC/C=CC/C=CCC)O
InChI	1/C40H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-38(41)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-21,24,26,38,41H,3-5,7,9-11,16-17,22-23,25,27-37H2,1-2H3
InChI_3D	1S/C40H66O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-40(43)45-37-38(41)36-44-39(42)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h6,8,12-15,18-21,24,26,38,41H,3-5,7,9-11,16-17,22-23,25,27-37H2,1-2H3/b8-6-,14-12-,15-13-,20-18-,21-19-,26-24-/t38-/m0/s1
AuxInfo	1/0/N:16,15,27,21,33,9,34,5,29,18,23,3,11,1,7,17,20,2,8,4,12,19,24,6,30,10,35,22,37,28,36,31,32,25,26,38,39,40,13,14,43,41,42,44,45/rA:111cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;;;;w5;w6;w7;w8;;;;;s1s2;s3s5;s4s6;s7s8;s9s15;s10;s11;s12;s13;s14;s16;s22;s23;s24;s25s28;s26;s27;s29s33;s30;s32;s35s36;;;s38s39;d13;d14;s40;s13s38;s14s39;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;s43;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;.5,-2.5981,0;1.5,2.5981,0;22.5,2.5981,0;20.5,2.5981,0;0,-3.4641,0;2,3.4641,0;23,3.4641,0;20,1.7321,0;7,3.4641,0;12,1.7321,0;-2,-3.4641,0;29,3.4641,0;-.5,.866,0;0,-1.7321,0;.5,2.5981,0;21.5,2.5981,0;-1,-3.4641,0;3,3.4641,0;24,3.4641,0;19,1.7321,0;6,3.4641,0;13,1.7321,0;28,3.4641,0;4,3.4641,0;25,3.4641,0;18,1.7321,0;5,3.4641,0;14,1.7321,0;27,3.4641,0;26,3.4641,0;17,1.7321,0;15,1.7321,0;16,1.7321,0;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;22.75,2.1651,0;20.25,3.0311,0;.25,-3.8971,0;1.75,3.8971,0;22.75,3.8971,0;20.25,1.299,0;-2,-2.9641,0;-2,-3.9641,0;-2.5,-3.4641,0;29,2.9641,0;29,3.9641,0;29.5,3.4641,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;.5,2.0981,0;.5,3.0981,0;21.5,3.0981,0;21.5,2.0981,0;-1,-2.9641,0;-1,-3.9641,0;3,2.9641,0;3,3.9641,0;24,2.9641,0;24,3.9641,0;19,2.2321,0;19,1.2321,0;6,3.9641,0;6,2.9641,0;13,1.2321,0;13,2.2321,0;28,3.9641,0;28,2.9641,0;4,2.9641,0;4,3.9641,0;25,2.9641,0;25,3.9641,0;18,2.2321,0;18,1.2321,0;5,3.9641,0;5,2.9641,0;14,1.2321,0;14,2.2321,0;27,3.9641,0;27,2.9641,0;26,2.9641,0;26,3.9641,0;17,2.2321,0;17,1.2321,0;15,1.2321,0;15,2.2321,0;16,2.2321,0;16,1.2321,0;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	ChEBI178352
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178352.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178352.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000178250-0000178499/ChEBI178352.sdf