CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34675_s0 (11159)

Formula C₂₂H₄₂O₄

MW 370.57

InChIKey SAOKZLXYCUGLFA-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 68

Number_Heavy_Atoms 26

Number_Rings 0

Number_Bonds 67

Rotat_Bonds 19

Unbranched_Chain 4

Chiral_Centers 2

ONatoms 4

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 4

Lipinski_Violations 1

XLogP3 0

XLogP 7

logP 6.066

PSA 52.6

MR 110.438

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -267.08187

PM7_Total_Energy_ev -4453.00287

PM7_Electronic_Energy_ev -41469.85478

PM7_Dipole_Debye 1.12516

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.638

PM7_LUMO_Energy_ev 1.025

PM7_COSMO_Area_square_ang 413.93

PM7_COSMO_Volue_cubic_ang 550.91

PM7_Electron_Affinity_ev -1.025

PM7_Ionization_Energy_ev 10.638

PM7_Energy_Gap_ev 11.663

PM7_Global_Hardness_ev 5.8315

PM7_Global_Softness_ev 0.1714824659178599

PM7_Chemical_Potential_ev -4.8065

PM7_Electronigativity_ev 4.8065

PM7_Back_Donation_Energy_ev -1.457875

PM7_Electrophilicity_ev 1.9808318828774758

OPENEYE_Name bis[(2~{R})-2-ethylhexyl] hexanedioate

SMILES C(=O)(CCCCC(=O)OCC(CC)CCCC)OCC(CC)CCCC

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

InChI 1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3

InChI_3D 1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3/t19-,20-/m1/s1

AuxInfo 1/0/N:3,4,5,6,9,10,11,12,15,16,13,14,17,18,7,8,19,20,21,22,1,2,23,24,25,26/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)/rA:68cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8s13;s9;s10;s15;s16;;;s11s17s19;s12s18s20;d1;d2;s1s19;s2s20;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:;-2.5,-4.3301,0;-6.5,.866,0;.4641,-8.9282,0;-2.5,2.866,0;-4,-8.6603,0;-.5,-.866,0;-2,-3.4641,0;-5.5,.866,0;-.4019,-8.4282,0;-2.5,1.866,0;-3.5,-7.7942,0;-1,-1.7321,0;-1.5,-2.5981,0;-4.5,.866,0;-1.268,-7.9282,0;-3.5,.866,0;-2.134,-7.4282,0;-1.5,.866,0;-2.5,-6.0622,0;-2.5,.866,0;-3,-6.9282,0;1,0,0;-3.5,-4.3301,0;-.5,.866,0;-2,-5.1962,0;-6.5,.366,0;-6.5,1.366,0;-7,.866,0;.7141,-8.4952,0;.2141,-9.3612,0;.8971,-9.1782,0;-2,2.866,0;-3,2.866,0;-2.5,3.366,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-4.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-5.5,1.366,0;-5.5,.366,0;-.6519,-8.8612,0;-.1519,-7.9952,0;-3,1.866,0;-2,1.866,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.5,1.366,0;-4.5,.366,0;-1.518,-8.3612,0;-1.018,-7.4952,0;-3.5,.366,0;-3.5,1.366,0;-2.384,-7.8612,0;-1.884,-6.9952,0;-1.5,.366,0;-1.5,1.366,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.5,.366,0;-3.433,-6.6782,0;

Duplicates ChEBI34675_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34675_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34675_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34675_s0.sdf

Formula	C₂₂H₄₂O₄
MW	370.57
InChIKey	SAOKZLXYCUGLFA-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	68
Number_Heavy_Atoms	26
Number_Rings	0
Number_Bonds	67
Rotat_Bonds	19
Unbranched_Chain	4
Chiral_Centers	2
ONatoms	4
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	4
Lipinski_Violations	1
XLogP3	0
XLogP	7
logP	6.066
PSA	52.6
MR	110.438
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-267.08187
PM7_Total_Energy_ev	-4453.00287
PM7_Electronic_Energy_ev	-41469.85478
PM7_Dipole_Debye	1.12516
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.638
PM7_LUMO_Energy_ev	1.025
PM7_COSMO_Area_square_ang	413.93
PM7_COSMO_Volue_cubic_ang	550.91
PM7_Electron_Affinity_ev	-1.025
PM7_Ionization_Energy_ev	10.638
PM7_Energy_Gap_ev	11.663
PM7_Global_Hardness_ev	5.8315
PM7_Global_Softness_ev	0.1714824659178599
PM7_Chemical_Potential_ev	-4.8065
PM7_Electronigativity_ev	4.8065
PM7_Back_Donation_Energy_ev	-1.457875
PM7_Electrophilicity_ev	1.9808318828774758
OPENEYE_Name	bis[(2~{R})-2-ethylhexyl] hexanedioate
SMILES	C(=O)(CCCCC(=O)OCC(CC)CCCC)OCC(CC)CCCC
Canonical_SMILES	CCCC[C@H](COC(=O)CCCCC(=O)OC[C@@H](CCCC)CC)CC
InChI	1/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3
InChI_3D	1S/C22H42O4/c1-5-9-13-19(7-3)17-25-21(23)15-11-12-16-22(24)26-18-20(8-4)14-10-6-2/h19-20H,5-18H2,1-4H3/t19-,20-/m1/s1
AuxInfo	1/0/N:3,4,5,6,9,10,11,12,15,16,13,14,17,18,7,8,19,20,21,22,1,2,23,24,25,26/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)/rA:68cCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s5;s6;s7;s8s13;s9;s10;s15;s16;;;s11s17s19;s12s18s20;d1;d2;s1s19;s2s20;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:;-2.5,-4.3301,0;-6.5,.866,0;.4641,-8.9282,0;-2.5,2.866,0;-4,-8.6603,0;-.5,-.866,0;-2,-3.4641,0;-5.5,.866,0;-.4019,-8.4282,0;-2.5,1.866,0;-3.5,-7.7942,0;-1,-1.7321,0;-1.5,-2.5981,0;-4.5,.866,0;-1.268,-7.9282,0;-3.5,.866,0;-2.134,-7.4282,0;-1.5,.866,0;-2.5,-6.0622,0;-2.5,.866,0;-3,-6.9282,0;1,0,0;-3.5,-4.3301,0;-.5,.866,0;-2,-5.1962,0;-6.5,.366,0;-6.5,1.366,0;-7,.866,0;.7141,-8.4952,0;.2141,-9.3612,0;.8971,-9.1782,0;-2,2.866,0;-3,2.866,0;-2.5,3.366,0;-3.567,-8.9103,0;-4.433,-8.4103,0;-4.25,-9.0933,0;-.067,-1.116,0;-.933,-.616,0;-2.433,-3.2141,0;-1.567,-3.7141,0;-5.5,1.366,0;-5.5,.366,0;-.6519,-8.8612,0;-.1519,-7.9952,0;-3,1.866,0;-2,1.866,0;-3.933,-7.5442,0;-3.067,-8.0442,0;-.567,-1.9821,0;-1.433,-1.4821,0;-1.933,-2.3481,0;-1.067,-2.8481,0;-4.5,1.366,0;-4.5,.366,0;-1.518,-8.3612,0;-1.018,-7.4952,0;-3.5,.366,0;-3.5,1.366,0;-2.384,-7.8612,0;-1.884,-6.9952,0;-1.5,.366,0;-1.5,1.366,0;-2.933,-5.8122,0;-2.067,-6.3122,0;-2.5,.366,0;-3.433,-6.6782,0;
Duplicates	ChEBI34675_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34675_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34675_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34675_s0.sdf