CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17747_s0 (6600)

Formula C₂₄H₃₈O₄

MW 390.56

InChIKey BJQHLKABXJIVAM-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 66

Number_Heavy_Atoms 28

Number_Rings 1

Number_Bonds 66

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 7.7

logP 6.433

PSA 52.6

MR 116.299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -214.94685

PM7_Total_Energy_ev -4643.56685

PM7_Electronic_Energy_ev -44294.34099

PM7_Dipole_Debye 0.07409

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.274

PM7_LUMO_Energy_ev -0.799

PM7_COSMO_Area_square_ang 422.89

PM7_COSMO_Volue_cubic_ang 546.37

PM7_Electron_Affinity_ev 0.799

PM7_Ionization_Energy_ev 10.274

PM7_Energy_Gap_ev 9.475

PM7_Global_Hardness_ev 4.7375

PM7_Global_Softness_ev 0.21108179419525067

PM7_Chemical_Potential_ev -5.5365

PM7_Electronigativity_ev 5.5365

PM7_Back_Donation_Energy_ev -1.184375

PM7_Electrophilicity_ev 3.235127414248021

OPENEYE_Name bis[(2~{R})-2-ethylhexyl] benzene-1,2-dicarboxylate

SMILES c1ccc(c(c1)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC

Canonical_SMILES CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC

InChI 1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3

InChI_3D 1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20-/m1/s1

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,17,18,1,2,19,20,3,4,21,22,23,24,5,6,7,8,25,26,27,28/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:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;;s9;s10;s11;s12;s13;s14;s17;s18;;;s15s19s21;s16s20s22;d7;d8;s7s21;s8s22;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;7.8045,4.4822,0;-.866,9.5104,0;5.3294,.7575,0;-2.866,5.5104,0;6.937,3.9848,0;-.866,8.5104,0;4.832,1.625,0;-1.866,5.5104,0;6.0695,3.4874,0;-.866,7.5104,0;5.202,2.9899,0;-.866,6.5104,0;3.467,1.995,0;-.866,4.5104,0;4.3345,2.4925,0;-.866,5.5104,0;1.7379,3.0001,0;.866,3.5104,0;2.5995,1.4976,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;8.0532,4.0485,0;7.5558,4.916,0;8.2383,4.731,0;-1.366,9.5104,0;-.366,9.5104,0;-.866,10.0104,0;4.8957,.5088,0;5.7632,1.0062,0;5.5781,.3237,0;-2.866,5.0104,0;-2.866,6.0104,0;-3.366,5.5104,0;6.6883,4.4186,0;7.1857,3.5511,0;-1.366,8.5104,0;-.366,8.5104,0;5.2657,1.8737,0;4.3982,1.3763,0;-1.866,6.0104,0;-1.866,5.0104,0;5.8208,3.9211,0;6.3183,3.0536,0;-.366,7.5104,0;-1.366,7.5104,0;5.4508,2.5562,0;4.9533,3.4237,0;-.366,6.5104,0;-1.366,6.5104,0;3.2183,2.4288,0;3.7158,1.5613,0;-.366,4.5104,0;-1.366,4.5104,0;4.0858,2.9262,0;-.366,5.5104,0;

Duplicates ChEBI17747_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17747_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17747_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17747_s0.sdf

Formula	C₂₄H₃₈O₄
MW	390.56
InChIKey	BJQHLKABXJIVAM-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	66
Number_Heavy_Atoms	28
Number_Rings	1
Number_Bonds	66
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	7.7
logP	6.433
PSA	52.6
MR	116.299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-214.94685
PM7_Total_Energy_ev	-4643.56685
PM7_Electronic_Energy_ev	-44294.34099
PM7_Dipole_Debye	0.07409
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.274
PM7_LUMO_Energy_ev	-0.799
PM7_COSMO_Area_square_ang	422.89
PM7_COSMO_Volue_cubic_ang	546.37
PM7_Electron_Affinity_ev	0.799
PM7_Ionization_Energy_ev	10.274
PM7_Energy_Gap_ev	9.475
PM7_Global_Hardness_ev	4.7375
PM7_Global_Softness_ev	0.21108179419525067
PM7_Chemical_Potential_ev	-5.5365
PM7_Electronigativity_ev	5.5365
PM7_Back_Donation_Energy_ev	-1.184375
PM7_Electrophilicity_ev	3.235127414248021
OPENEYE_Name	bis[(2~{R})-2-ethylhexyl] benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OCC(CC)CCCC)C(=O)OCC(CC)CCCC
Canonical_SMILES	CCCC[C@H](COC(=O)c1ccccc1C(=O)OC[C@@H](CCCC)CC)CC
InChI	1/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3
InChI_3D	1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3/t19-,20-/m1/s1
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,17,18,1,2,19,20,3,4,21,22,23,24,5,6,7,8,25,26,27,28/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:66cCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;;;s9;s10;s11;s12;s13;s14;s17;s18;;;s15s19s21;s16s20s22;d7;d8;s7s21;s8s22;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s23;s24;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.0104,0;7.8045,4.4822,0;-.866,9.5104,0;5.3294,.7575,0;-2.866,5.5104,0;6.937,3.9848,0;-.866,8.5104,0;4.832,1.625,0;-1.866,5.5104,0;6.0695,3.4874,0;-.866,7.5104,0;5.202,2.9899,0;-.866,6.5104,0;3.467,1.995,0;-.866,4.5104,0;4.3345,2.4925,0;-.866,5.5104,0;1.7379,3.0001,0;.866,3.5104,0;2.5995,1.4976,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;8.0532,4.0485,0;7.5558,4.916,0;8.2383,4.731,0;-1.366,9.5104,0;-.366,9.5104,0;-.866,10.0104,0;4.8957,.5088,0;5.7632,1.0062,0;5.5781,.3237,0;-2.866,5.0104,0;-2.866,6.0104,0;-3.366,5.5104,0;6.6883,4.4186,0;7.1857,3.5511,0;-1.366,8.5104,0;-.366,8.5104,0;5.2657,1.8737,0;4.3982,1.3763,0;-1.866,6.0104,0;-1.866,5.0104,0;5.8208,3.9211,0;6.3183,3.0536,0;-.366,7.5104,0;-1.366,7.5104,0;5.4508,2.5562,0;4.9533,3.4237,0;-.366,6.5104,0;-1.366,6.5104,0;3.2183,2.4288,0;3.7158,1.5613,0;-.366,4.5104,0;-1.366,4.5104,0;4.0858,2.9262,0;-.366,5.5104,0;
Duplicates	ChEBI17747_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17747_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17747_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017500-0000017749/ChEBI17747_s0.sdf