CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI184780 (99475)

Formula C₄₂H₇₆O₅

MW 661.06

InChIKey RAJBNTUUADCLND-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 123

Number_Heavy_Atoms 47

Number_Rings 0

Number_Bonds 122

Rotat_Bonds 39

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 13.67

logP 12.455

PSA 72.83

MR 206.318

ABS 0.17

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -339.84503

PM7_Total_Energy_ev -7664.21672

PM7_Electronic_Energy_ev -95814.80834

PM7_Dipole_Debye 3.28551

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.566

PM7_LUMO_Energy_ev 0.665

PM7_COSMO_Area_square_ang 726.03

PM7_COSMO_Volue_cubic_ang 1051.46

PM7_Electron_Affinity_ev -0.665

PM7_Ionization_Energy_ev 9.566

PM7_Energy_Gap_ev 10.231

PM7_Global_Hardness_ev 5.1155

PM7_Global_Softness_ev 0.19548431238393119

PM7_Chemical_Potential_ev -4.4505

PM7_Electronigativity_ev 4.4505

PM7_Back_Donation_Energy_ev -1.278875

PM7_Electrophilicity_ev 1.935974025021992

OPENEYE_Name [(2~{R})-2-hydroxy-3-[(9~{Z},12~{Z})-nonadeca-9,12-dienoyl]oxy-propyl] (~{Z})-icos-11-enoate

SMILES C(=CCCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)O

Canonical_SMILES CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=CC/C=CCCCCCC)O

InChI 1/C42H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-40(43)38-46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,22,40,43H,3-13,15,18,21,23-39H2,1-2H3

InChI_3D 1S/C42H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-40(43)38-46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,22,40,43H,3-13,15,18,21,23-39H2,1-2H3/b16-14-,19-17-,22-20-/t40-/m0/s1

AuxInfo 1/0/N:10,9,19,18,27,26,34,28,36,20,30,12,22,3,14,1,5,11,6,2,15,4,23,13,31,21,37,29,39,35,38,32,33,24,25,16,17,40,41,42,7,8,45,43,44,46,47/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s26;s21;s22;s23;s24;s25;s27;s29s32;s30s34;s31;s33;s37s38;;;s40s41;d7;d8;s42;s7s40;s8s41;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s38;s39;s39;s40;s40;s41;s41;s42;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;23,3.4641,0;22.5,4.3301,0;7.5,2.5981,0;12.5,4.3301,0;-6.5,-.866,0;31,3.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;24,3.4641,0;21.5,4.3301,0;6.5,2.5981,0;13.5,4.3301,0;-5.5,-.866,0;30,3.4641,0;-2.5,-.866,0;1.5,2.5981,0;25,3.4641,0;20.5,4.3301,0;5.5,2.5981,0;14.5,4.3301,0;-4.5,-.866,0;29,3.4641,0;-3.5,-.866,0;2.5,2.5981,0;26,3.4641,0;19.5,4.3301,0;4.5,2.5981,0;15.5,4.3301,0;28,3.4641,0;3.5,2.5981,0;27,3.4641,0;18.5,4.3301,0;16.5,4.3301,0;17.5,4.3301,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,1.7321,0;12,5.1962,0;10,4.4641,0;8,3.4641,0;12,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;22.75,3.0311,0;22.75,4.7631,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;31,3.9641,0;31,2.9641,0;31.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;24,3.9641,0;24,2.9641,0;21.5,3.8301,0;21.5,4.8301,0;6.5,3.0981,0;6.5,2.0981,0;13.5,4.8301,0;13.5,3.8301,0;-5.5,-1.366,0;-5.5,-.366,0;30,2.9641,0;30,3.9641,0;-2.5,-.366,0;-2.5,-1.366,0;1.5,2.0981,0;1.5,3.0981,0;25,3.9641,0;25,2.9641,0;20.5,3.8301,0;20.5,4.8301,0;5.5,3.0981,0;5.5,2.0981,0;14.5,4.8301,0;14.5,3.8301,0;-4.5,-1.366,0;-4.5,-.366,0;29,2.9641,0;29,3.9641,0;-3.5,-.366,0;-3.5,-1.366,0;2.5,2.0981,0;2.5,3.0981,0;26,3.9641,0;26,2.9641,0;19.5,3.8301,0;19.5,4.8301,0;4.5,3.0981,0;4.5,2.0981,0;15.5,4.8301,0;15.5,3.8301,0;28,2.9641,0;28,3.9641,0;3.5,2.0981,0;3.5,3.0981,0;27,3.9641,0;27,2.9641,0;18.5,3.8301,0;18.5,4.8301,0;16.5,4.8301,0;16.5,3.8301,0;17.5,3.8301,0;17.5,4.8301,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;10,2.9641,0;9.567,4.7141,0;

Duplicates ChEBI184780

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184780.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184780.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184780.sdf

Formula	C₄₂H₇₆O₅
MW	661.06
InChIKey	RAJBNTUUADCLND-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	123
Number_Heavy_Atoms	47
Number_Rings	0
Number_Bonds	122
Rotat_Bonds	39
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	13.67
logP	12.455
PSA	72.83
MR	206.318
ABS	0.17
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-339.84503
PM7_Total_Energy_ev	-7664.21672
PM7_Electronic_Energy_ev	-95814.80834
PM7_Dipole_Debye	3.28551
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.566
PM7_LUMO_Energy_ev	0.665
PM7_COSMO_Area_square_ang	726.03
PM7_COSMO_Volue_cubic_ang	1051.46
PM7_Electron_Affinity_ev	-0.665
PM7_Ionization_Energy_ev	9.566
PM7_Energy_Gap_ev	10.231
PM7_Global_Hardness_ev	5.1155
PM7_Global_Softness_ev	0.19548431238393119
PM7_Chemical_Potential_ev	-4.4505
PM7_Electronigativity_ev	4.4505
PM7_Back_Donation_Energy_ev	-1.278875
PM7_Electrophilicity_ev	1.935974025021992
OPENEYE_Name	[(2~{R})-2-hydroxy-3-[(9~{Z},12~{Z})-nonadeca-9,12-dienoyl]oxy-propyl] (~{Z})-icos-11-enoate
SMILES	C(=CCCCCCC)CC=CCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCC=CCCCCCCCC)O
Canonical_SMILES	CCCCCCCC/C=CCCCCCCCCCC(=O)OC[C@H](COC(=O)CCCCCCC/C=CC/C=CCCCCCC)O
InChI	1/C42H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-40(43)38-46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,22,40,43H,3-13,15,18,21,23-39H2,1-2H3
InChI_3D	1S/C42H76O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-42(45)47-39-40(43)38-46-41(44)36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h14,16-17,19-20,22,40,43H,3-13,15,18,21,23-39H2,1-2H3/b16-14-,19-17-,22-20-/t40-/m0/s1
AuxInfo	1/0/N:10,9,19,18,27,26,34,28,36,20,30,12,22,3,14,1,5,11,6,2,15,4,23,13,31,21,37,29,39,35,38,32,33,24,25,16,17,40,41,42,7,8,45,43,44,46,47/rA:123cCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;w1;w2;;w5;;;;;s1s2;s3;s4;s5;s6;s7;s8;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;s20s26;s21;s22;s23;s24;s25;s27;s29s32;s30s34;s31;s33;s37s38;;;s40s41;d7;d8;s42;s7s40;s8s41;s1;s2;s3;s4;s5;s6;s9;s9;s9;s10;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;s38;s39;s39;s40;s40;s41;s41;s42;s45;/rC:;-1,1.7321,0;-.5,-.866,0;-.5,2.5981,0;23,3.4641,0;22.5,4.3301,0;7.5,2.5981,0;12.5,4.3301,0;-6.5,-.866,0;31,3.4641,0;-.5,.866,0;-1.5,-.866,0;.5,2.5981,0;24,3.4641,0;21.5,4.3301,0;6.5,2.5981,0;13.5,4.3301,0;-5.5,-.866,0;30,3.4641,0;-2.5,-.866,0;1.5,2.5981,0;25,3.4641,0;20.5,4.3301,0;5.5,2.5981,0;14.5,4.3301,0;-4.5,-.866,0;29,3.4641,0;-3.5,-.866,0;2.5,2.5981,0;26,3.4641,0;19.5,4.3301,0;4.5,2.5981,0;15.5,4.3301,0;28,3.4641,0;3.5,2.5981,0;27,3.4641,0;18.5,4.3301,0;16.5,4.3301,0;17.5,4.3301,0;9,3.4641,0;11,3.4641,0;10,3.4641,0;8,1.7321,0;12,5.1962,0;10,4.4641,0;8,3.4641,0;12,3.4641,0;.5,0,0;-1.5,1.7321,0;-.25,-1.299,0;-.75,3.0311,0;22.75,3.0311,0;22.75,4.7631,0;-6.5,-.366,0;-6.5,-1.366,0;-7,-.866,0;31,3.9641,0;31,2.9641,0;31.5,3.4641,0;-.933,.616,0;-.067,1.116,0;-1.5,-.366,0;-1.5,-1.366,0;.5,2.0981,0;.5,3.0981,0;24,3.9641,0;24,2.9641,0;21.5,3.8301,0;21.5,4.8301,0;6.5,3.0981,0;6.5,2.0981,0;13.5,4.8301,0;13.5,3.8301,0;-5.5,-1.366,0;-5.5,-.366,0;30,2.9641,0;30,3.9641,0;-2.5,-.366,0;-2.5,-1.366,0;1.5,2.0981,0;1.5,3.0981,0;25,3.9641,0;25,2.9641,0;20.5,3.8301,0;20.5,4.8301,0;5.5,3.0981,0;5.5,2.0981,0;14.5,4.8301,0;14.5,3.8301,0;-4.5,-1.366,0;-4.5,-.366,0;29,2.9641,0;29,3.9641,0;-3.5,-.366,0;-3.5,-1.366,0;2.5,2.0981,0;2.5,3.0981,0;26,3.9641,0;26,2.9641,0;19.5,3.8301,0;19.5,4.8301,0;4.5,3.0981,0;4.5,2.0981,0;15.5,4.8301,0;15.5,3.8301,0;28,2.9641,0;28,3.9641,0;3.5,2.0981,0;3.5,3.0981,0;27,3.9641,0;27,2.9641,0;18.5,3.8301,0;18.5,4.8301,0;16.5,4.8301,0;16.5,3.8301,0;17.5,3.8301,0;17.5,4.8301,0;9,2.9641,0;9,3.9641,0;11,3.9641,0;11,2.9641,0;10,2.9641,0;9.567,4.7141,0;
Duplicates	ChEBI184780
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184780.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184780.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000184750-0000184999/ChEBI184780.sdf