CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189116_s0 (103364)

Formula C₂₂H₄₂O₆

MW 402.57

InChIKey FRQDZJMEHSJOPU-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 70

Number_Heavy_Atoms 28

Number_Rings 0

Number_Bonds 69

Rotat_Bonds 21

Unbranched_Chain 10

Chiral_Centers 2

ONatoms 6

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 4

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 6

Lipinski_Violations 1

XLogP3 0

XLogP 5.52

logP 4.5388

PSA 71.06

MR 112.608

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -327.92132

PM7_Total_Energy_ev -5042.49944

PM7_Electronic_Energy_ev -49369.92044

PM7_Dipole_Debye 1.12991

PM7_Point_Group C2

PM7_HOMO_Energy_ev -9.897

PM7_LUMO_Energy_ev 1.189

PM7_COSMO_Area_square_ang 403.88

PM7_COSMO_Volue_cubic_ang 568.62

PM7_Electron_Affinity_ev -1.189

PM7_Ionization_Energy_ev 9.897

PM7_Energy_Gap_ev 11.086

PM7_Global_Hardness_ev 5.543

PM7_Global_Softness_ev 0.1804077214504781

PM7_Chemical_Potential_ev -4.354

PM7_Electronigativity_ev 4.354

PM7_Back_Donation_Energy_ev -1.38575

PM7_Electrophilicity_ev 1.7100230921883457

OPENEYE_Name 2-[2-[2-[(2~{R})-2-ethylhexanoyl]oxyethoxy]ethoxy]ethyl (2~{R})-2-ethylhexanoate

SMILES C(=O)(C(CC)CCCC)OCCOCCOCCOC(=O)C(CC)CCCC

Canonical_SMILES CCCC[C@H](C(=O)OCCOCCOCCOC(=O)[C@@H](CCCC)CC)CC

InChI 1/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3

InChI_3D 1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3/t19-,20-/m1/s1

AuxInfo 1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,19,20,17,18,15,16,21,22,1,2,23,24,27,28,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:70cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s6;s7;s8;s11;s12;;;s15;s16;;s19;s1s9s13;s2s10s14;d1;d2;s1s15;s2s16;s17s19;s18s20;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;3.5,9.5263,0;-3.9641,1.134,0;7.4641,8.3923,0;1.2321,-1.866,0;2.268,11.3923,0;-3.0981,.634,0;6.5981,8.8923,0;.366,-1.366,0;3.134,10.8923,0;-2.2321,.134,0;5.7321,9.3923,0;-1.366,-.366,0;4.866,9.8923,0;0,1.7321,0;3.5,7.7942,0;.5,2.5981,0;3,6.9282,0;1.5,4.3301,0;2,5.1962,0;-.5,-.866,0;4,10.3923,0;1,0,0;2.5,9.5263,0;-.5,.866,0;4,8.6603,0;1,3.4641,0;2.5,6.0622,0;-4.2141,.701,0;-3.7141,1.567,0;-4.3971,1.384,0;7.7141,8.8253,0;7.2141,7.9593,0;7.8971,8.1423,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;2.018,10.9593,0;2.518,11.8253,0;1.8349,11.6423,0;-2.8481,1.067,0;-3.3481,.201,0;6.3481,8.4593,0;6.8481,9.3253,0;.116,-1.799,0;.616,-.933,0;3.384,11.3253,0;2.884,10.4593,0;-1.9821,.567,0;-2.4821,-.299,0;5.4821,8.9593,0;5.9821,9.8253,0;-1.116,.067,0;-1.616,-.799,0;4.616,9.4593,0;5.116,10.3253,0;.433,1.4821,0;-.433,1.9821,0;3.067,8.0442,0;3.933,7.5442,0;.067,2.8481,0;.933,2.3481,0;3.433,6.6782,0;2.567,7.1782,0;1.933,4.0801,0;1.067,4.5801,0;1.567,5.4462,0;2.433,4.9462,0;-.75,-1.299,0;4.25,10.8253,0;

Duplicates ChEBI189116_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189116_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189116_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189116_s0.sdf

Formula	C₂₂H₄₂O₆
MW	402.57
InChIKey	FRQDZJMEHSJOPU-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	70
Number_Heavy_Atoms	28
Number_Rings	0
Number_Bonds	69
Rotat_Bonds	21
Unbranched_Chain	10
Chiral_Centers	2
ONatoms	6
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	4
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	6
Lipinski_Violations	1
XLogP3	0
XLogP	5.52
logP	4.5388
PSA	71.06
MR	112.608
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-327.92132
PM7_Total_Energy_ev	-5042.49944
PM7_Electronic_Energy_ev	-49369.92044
PM7_Dipole_Debye	1.12991
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-9.897
PM7_LUMO_Energy_ev	1.189
PM7_COSMO_Area_square_ang	403.88
PM7_COSMO_Volue_cubic_ang	568.62
PM7_Electron_Affinity_ev	-1.189
PM7_Ionization_Energy_ev	9.897
PM7_Energy_Gap_ev	11.086
PM7_Global_Hardness_ev	5.543
PM7_Global_Softness_ev	0.1804077214504781
PM7_Chemical_Potential_ev	-4.354
PM7_Electronigativity_ev	4.354
PM7_Back_Donation_Energy_ev	-1.38575
PM7_Electrophilicity_ev	1.7100230921883457
OPENEYE_Name	2-[2-[2-[(2~{R})-2-ethylhexanoyl]oxyethoxy]ethoxy]ethyl (2~{R})-2-ethylhexanoate
SMILES	C(=O)(C(CC)CCCC)OCCOCCOCCOC(=O)C(CC)CCCC
Canonical_SMILES	CCCC[C@H](C(=O)OCCOCCOCCOC(=O)[C@@H](CCCC)CC)CC
InChI	1/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3
InChI_3D	1S/C22H42O6/c1-5-9-11-19(7-3)21(23)27-17-15-25-13-14-26-16-18-28-22(24)20(8-4)12-10-6-2/h19-20H,5-18H2,1-4H3/t19-,20-/m1/s1
AuxInfo	1/0/N:3,4,5,6,7,8,9,10,11,12,13,14,19,20,17,18,15,16,21,22,1,2,23,24,27,28,25,26/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:70cCCCCCCCCCCCCCCCCCCCCCCOOOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s3;s4;s5;s6;s7;s8;s11;s12;;;s15;s16;;s19;s1s9s13;s2s10s14;d1;d2;s1s15;s2s16;s17s19;s18s20;s3;s3;s3;s4;s4;s4;s5;s5;s5;s6;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s22;/rC:;3.5,9.5263,0;-3.9641,1.134,0;7.4641,8.3923,0;1.2321,-1.866,0;2.268,11.3923,0;-3.0981,.634,0;6.5981,8.8923,0;.366,-1.366,0;3.134,10.8923,0;-2.2321,.134,0;5.7321,9.3923,0;-1.366,-.366,0;4.866,9.8923,0;0,1.7321,0;3.5,7.7942,0;.5,2.5981,0;3,6.9282,0;1.5,4.3301,0;2,5.1962,0;-.5,-.866,0;4,10.3923,0;1,0,0;2.5,9.5263,0;-.5,.866,0;4,8.6603,0;1,3.4641,0;2.5,6.0622,0;-4.2141,.701,0;-3.7141,1.567,0;-4.3971,1.384,0;7.7141,8.8253,0;7.2141,7.9593,0;7.8971,8.1423,0;.9821,-2.299,0;1.4821,-1.433,0;1.6651,-2.116,0;2.018,10.9593,0;2.518,11.8253,0;1.8349,11.6423,0;-2.8481,1.067,0;-3.3481,.201,0;6.3481,8.4593,0;6.8481,9.3253,0;.116,-1.799,0;.616,-.933,0;3.384,11.3253,0;2.884,10.4593,0;-1.9821,.567,0;-2.4821,-.299,0;5.4821,8.9593,0;5.9821,9.8253,0;-1.116,.067,0;-1.616,-.799,0;4.616,9.4593,0;5.116,10.3253,0;.433,1.4821,0;-.433,1.9821,0;3.067,8.0442,0;3.933,7.5442,0;.067,2.8481,0;.933,2.3481,0;3.433,6.6782,0;2.567,7.1782,0;1.933,4.0801,0;1.067,4.5801,0;1.567,5.4462,0;2.433,4.9462,0;-.75,-1.299,0;4.25,10.8253,0;
Duplicates	ChEBI189116_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189116_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189116_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189116_s0.sdf