CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI189193_s0 (103444)

Formula C₂₀H₃₆O₄

MW 340.5

InChIKey ROPXFXOUUANXRR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 24

Number_Rings 0

Number_Bonds 59

Rotat_Bonds 16

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 6.58

logP 5.0618

PSA 52.6

MR 100.35

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -220.21453

PM7_Total_Energy_ev -4125.10381

PM7_Electronic_Energy_ev -31367.98958

PM7_Dipole_Debye 0.13948

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.897

PM7_LUMO_Energy_ev -1.057

PM7_COSMO_Area_square_ang 436.39

PM7_COSMO_Volue_cubic_ang 474.68

PM7_Electron_Affinity_ev 1.057

PM7_Ionization_Energy_ev 10.897

PM7_Energy_Gap_ev 9.84

PM7_Global_Hardness_ev 4.92

PM7_Global_Softness_ev 0.2032520325203252

PM7_Chemical_Potential_ev -5.977

PM7_Electronigativity_ev 5.977

PM7_Back_Donation_Energy_ev -1.23

PM7_Electrophilicity_ev 3.6305415650406503

OPENEYE_Name bis[(2~{R})-2-ethylhexyl] (~{E})-but-2-enedioate

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

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

InChI 1/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3

InChI_3D 1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13+/t17-,18-/m1/s1

AuxInfo 1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,1,2,17,18,19,20,3,4,21,22,23,24/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)/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s5;s6;s7;s8;s9;s10;s13;s14;;;s11s15s17;s12s16s18;d3;d4;s3s17;s4s18;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-4.5,6.0622,0;2.5,-7.7942,0;-.7679,3.5981,0;2.2321,-3.3301,0;-4,5.1962,0;2,-6.9282,0;-1.634,3.0981,0;1.366,-3.8301,0;-3.5,4.3301,0;1.5,-6.0622,0;-3,3.4641,0;1,-5.1962,0;-2,1.7321,0;0,-3.4641,0;-2.5,2.5981,0;.5,-4.3301,0;0,1.7321,0;1,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-4.067,6.3122,0;-4.933,5.8122,0;-4.75,6.4952,0;2.067,-8.0442,0;2.933,-7.5442,0;2.75,-8.2272,0;-1.0179,4.0311,0;-.5179,3.1651,0;-.3349,3.8481,0;1.9821,-2.8971,0;2.4821,-3.7631,0;2.6651,-3.0801,0;-4.433,4.9462,0;-3.567,5.4462,0;1.567,-7.1782,0;2.433,-6.6782,0;-1.384,2.6651,0;-1.884,3.5311,0;1.616,-4.2631,0;1.116,-3.3971,0;-3.933,4.0801,0;-3.067,4.5801,0;1.067,-6.3122,0;1.933,-5.8122,0;-3.433,3.2141,0;-2.567,3.7141,0;.567,-5.4462,0;1.433,-4.9462,0;-2.433,1.4821,0;-1.567,1.9821,0;-.433,-3.7141,0;.433,-3.2141,0;-2.933,2.3481,0;.067,-4.5801,0;

Duplicates ChEBI189193_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189193_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189193_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189193_s0.sdf

Formula	C₂₀H₃₆O₄
MW	340.5
InChIKey	ROPXFXOUUANXRR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	24
Number_Rings	0
Number_Bonds	59
Rotat_Bonds	16
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	6.58
logP	5.0618
PSA	52.6
MR	100.35
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-220.21453
PM7_Total_Energy_ev	-4125.10381
PM7_Electronic_Energy_ev	-31367.98958
PM7_Dipole_Debye	0.13948
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.897
PM7_LUMO_Energy_ev	-1.057
PM7_COSMO_Area_square_ang	436.39
PM7_COSMO_Volue_cubic_ang	474.68
PM7_Electron_Affinity_ev	1.057
PM7_Ionization_Energy_ev	10.897
PM7_Energy_Gap_ev	9.84
PM7_Global_Hardness_ev	4.92
PM7_Global_Softness_ev	0.2032520325203252
PM7_Chemical_Potential_ev	-5.977
PM7_Electronigativity_ev	5.977
PM7_Back_Donation_Energy_ev	-1.23
PM7_Electrophilicity_ev	3.6305415650406503
OPENEYE_Name	bis[(2~{R})-2-ethylhexyl] (~{E})-but-2-enedioate
SMILES	C(=CC(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
Canonical_SMILES	CCCC[C@H](COC(=O)/C=C/C(=O)OC[C@@H](CCCC)CC)CC
InChI	1/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3
InChI_3D	1S/C20H36O4/c1-5-9-11-17(7-3)15-23-19(21)13-14-20(22)24-16-18(8-4)12-10-6-2/h13-14,17-18H,5-12,15-16H2,1-4H3/b14-13+/t17-,18-/m1/s1
AuxInfo	1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,1,2,17,18,19,20,3,4,21,22,23,24/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)/rA:60cCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;s1;s2;;;;;s5;s6;s7;s8;s9;s10;s13;s14;;;s11s15s17;s12s16s18;d3;d4;s3s17;s4s18;s1;s2;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s20;/rC:;-.5,-.866,0;-.5,.866,0;0,-1.7321,0;-4.5,6.0622,0;2.5,-7.7942,0;-.7679,3.5981,0;2.2321,-3.3301,0;-4,5.1962,0;2,-6.9282,0;-1.634,3.0981,0;1.366,-3.8301,0;-3.5,4.3301,0;1.5,-6.0622,0;-3,3.4641,0;1,-5.1962,0;-2,1.7321,0;0,-3.4641,0;-2.5,2.5981,0;.5,-4.3301,0;0,1.7321,0;1,-1.7321,0;-1.5,.866,0;-.5,-2.5981,0;.5,0,0;-1,-.866,0;-4.067,6.3122,0;-4.933,5.8122,0;-4.75,6.4952,0;2.067,-8.0442,0;2.933,-7.5442,0;2.75,-8.2272,0;-1.0179,4.0311,0;-.5179,3.1651,0;-.3349,3.8481,0;1.9821,-2.8971,0;2.4821,-3.7631,0;2.6651,-3.0801,0;-4.433,4.9462,0;-3.567,5.4462,0;1.567,-7.1782,0;2.433,-6.6782,0;-1.384,2.6651,0;-1.884,3.5311,0;1.616,-4.2631,0;1.116,-3.3971,0;-3.933,4.0801,0;-3.067,4.5801,0;1.067,-6.3122,0;1.933,-5.8122,0;-3.433,3.2141,0;-2.567,3.7141,0;.567,-5.4462,0;1.433,-4.9462,0;-2.433,1.4821,0;-1.567,1.9821,0;-.433,-3.7141,0;.433,-3.2141,0;-2.933,2.3481,0;.067,-4.5801,0;
Duplicates	ChEBI189193_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189193_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189193_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000189000-0000189249/ChEBI189193_s0.sdf