CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34679 (11163)

Formula C₂₄H₃₈O₄

MW 390.56

InChIKey MQIUGAXCHLFZKX-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 18

Unbranched_Chain 9

Chiral_Centers 0

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 8.18

logP 6.7212

PSA 52.6

MR 116.299

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -216.45689

PM7_Total_Energy_ev -4643.73229

PM7_Electronic_Energy_ev -41958.45967

PM7_Dipole_Debye 4.12723

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.287

PM7_LUMO_Energy_ev -0.788

PM7_COSMO_Area_square_ang 445.19

PM7_COSMO_Volue_cubic_ang 548.2

PM7_Electron_Affinity_ev 0.788

PM7_Ionization_Energy_ev 10.287

PM7_Energy_Gap_ev 9.499

PM7_Global_Hardness_ev 4.7495

PM7_Global_Softness_ev 0.21054847878724076

PM7_Chemical_Potential_ev -5.5375

PM7_Electronigativity_ev 5.5375

PM7_Back_Donation_Energy_ev -1.187375

PM7_Electrophilicity_ev 3.2281194073060324

OPENEYE_Name dioctyl benzene-1,2-dicarboxylate

SMILES c1ccc(c(c1)C(=O)OCCCCCCCC)C(=O)OCCCCCCCC

Canonical_SMILES CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC

InChI 1/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3

InChI_3D 1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,1,2,21,22,3,4,23,24,5,6,7,8,25,26,27,28/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:66nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;d7;d8;s7s23;s8s24;s1;s2;s3;s4;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.7604,0;8.6779,6.9797,0;-7.7942,.2604,0;7.8104,6.4822,0;-6.9282,.7604,0;6.9429,5.9848,0;-6.0622,1.2604,0;6.0754,5.4874,0;-5.1962,1.7604,0;5.2079,4.9899,0;-4.3301,2.2604,0;4.3404,4.4925,0;-3.4641,2.7604,0;3.4729,3.995,0;-2.5981,3.2604,0;2.6054,3.4976,0;-1.7321,3.7604,0;2.5995,1.4976,0;.866,4.2604,0;1.7379,3.0001,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;8.4292,7.4134,0;8.9266,6.5459,0;9.1117,7.2284,0;-8.0442,.6934,0;-7.5442,-.1726,0;-8.2272,.0104,0;8.0591,6.0485,0;7.5617,6.916,0;-6.6782,.3274,0;-7.1782,1.1934,0;7.1916,5.551,0;6.6942,6.4185,0;-5.8122,.8274,0;-6.3122,1.6934,0;6.3242,5.0536,0;5.8267,5.9211,0;-4.9462,1.3274,0;-5.4462,2.1934,0;5.4567,4.5562,0;4.9592,5.4237,0;-4.0801,1.8274,0;-4.5801,2.6934,0;4.5892,4.0587,0;4.0917,4.9262,0;-3.2141,2.3274,0;-3.7141,3.1934,0;3.7217,3.5613,0;3.2242,4.4288,0;-2.3481,2.8274,0;-2.8481,3.6934,0;2.8542,3.0638,0;2.3567,3.9313,0;-1.4821,3.3274,0;-1.9821,4.1934,0;

Duplicates ChEBI34679

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34679.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34679.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34679.sdf

Formula	C₂₄H₃₈O₄
MW	390.56
InChIKey	MQIUGAXCHLFZKX-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	18
Unbranched_Chain	9
Chiral_Centers	0
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	8.18
logP	6.7212
PSA	52.6
MR	116.299
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-216.45689
PM7_Total_Energy_ev	-4643.73229
PM7_Electronic_Energy_ev	-41958.45967
PM7_Dipole_Debye	4.12723
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.287
PM7_LUMO_Energy_ev	-0.788
PM7_COSMO_Area_square_ang	445.19
PM7_COSMO_Volue_cubic_ang	548.2
PM7_Electron_Affinity_ev	0.788
PM7_Ionization_Energy_ev	10.287
PM7_Energy_Gap_ev	9.499
PM7_Global_Hardness_ev	4.7495
PM7_Global_Softness_ev	0.21054847878724076
PM7_Chemical_Potential_ev	-5.5375
PM7_Electronigativity_ev	5.5375
PM7_Back_Donation_Energy_ev	-1.187375
PM7_Electrophilicity_ev	3.2281194073060324
OPENEYE_Name	dioctyl benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OCCCCCCCC)C(=O)OCCCCCCCC
Canonical_SMILES	CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC
InChI	1/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
InChI_3D	1S/C24H38O4/c1-3-5-7-9-11-15-19-27-23(25)21-17-13-14-18-22(21)24(26)28-20-16-12-10-8-6-4-2/h13-14,17-18H,3-12,15-16,19-20H2,1-2H3
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,17,18,19,20,1,2,21,22,3,4,23,24,5,6,7,8,25,26,27,28/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:66nCCCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;d7;d8;s7s23;s8s24;s1;s2;s3;s4;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;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;0,3.7604,0;8.6779,6.9797,0;-7.7942,.2604,0;7.8104,6.4822,0;-6.9282,.7604,0;6.9429,5.9848,0;-6.0622,1.2604,0;6.0754,5.4874,0;-5.1962,1.7604,0;5.2079,4.9899,0;-4.3301,2.2604,0;4.3404,4.4925,0;-3.4641,2.7604,0;3.4729,3.995,0;-2.5981,3.2604,0;2.6054,3.4976,0;-1.7321,3.7604,0;2.5995,1.4976,0;.866,4.2604,0;1.7379,3.0001,0;-.866,4.2604,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;8.4292,7.4134,0;8.9266,6.5459,0;9.1117,7.2284,0;-8.0442,.6934,0;-7.5442,-.1726,0;-8.2272,.0104,0;8.0591,6.0485,0;7.5617,6.916,0;-6.6782,.3274,0;-7.1782,1.1934,0;7.1916,5.551,0;6.6942,6.4185,0;-5.8122,.8274,0;-6.3122,1.6934,0;6.3242,5.0536,0;5.8267,5.9211,0;-4.9462,1.3274,0;-5.4462,2.1934,0;5.4567,4.5562,0;4.9592,5.4237,0;-4.0801,1.8274,0;-4.5801,2.6934,0;4.5892,4.0587,0;4.0917,4.9262,0;-3.2141,2.3274,0;-3.7141,3.1934,0;3.7217,3.5613,0;3.2242,4.4288,0;-2.3481,2.8274,0;-2.8481,3.6934,0;2.8542,3.0638,0;2.3567,3.9313,0;-1.4821,3.3274,0;-1.9821,4.1934,0;
Duplicates	ChEBI34679
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34679.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34679.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34679.sdf