CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34678 (11162)

Formula C₂₀H₃₀O₄

MW 334.45

InChIKey KCXZNSGUUQJJTR-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 54

Number_Heavy_Atoms 24

Number_Rings 1

Number_Bonds 54

Rotat_Bonds 14

Unbranched_Chain 7

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 6.21

logP 5.1608

PSA 52.6

MR 97.071

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -194.92171

PM7_Total_Energy_ev -4043.88394

PM7_Electronic_Energy_ev -33339.43637

PM7_Dipole_Debye 4.12493

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.284

PM7_LUMO_Energy_ev -0.789

PM7_COSMO_Area_square_ang 379.6

PM7_COSMO_Volue_cubic_ang 459.65

PM7_Electron_Affinity_ev 0.789

PM7_Ionization_Energy_ev 10.284

PM7_Energy_Gap_ev 9.495

PM7_Global_Hardness_ev 4.7475

PM7_Global_Softness_ev 0.210637177461822

PM7_Chemical_Potential_ev -5.5365

PM7_Electronigativity_ev 5.5365

PM7_Back_Donation_Energy_ev -1.186875

PM7_Electrophilicity_ev 3.2283130331753553

OPENEYE_Name dihexyl benzene-1,2-dicarboxylate

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

Canonical_SMILES CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC

InChI 1/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3

InChI_3D 1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,1,2,17,18,3,4,19,20,5,6,7,8,21,22,23,24/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:54nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;d7;d8;s7s19;s8s20;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;/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;6.9429,5.9848,0;.866,9.5104,0;6.0754,5.4874,0;.866,8.5104,0;5.2079,4.9899,0;.866,7.5104,0;4.3404,4.4925,0;.866,6.5104,0;3.4729,3.995,0;.866,5.5104,0;2.6054,3.4976,0;.866,4.5104,0;2.5995,1.4976,0;-.866,3.5104,0;1.7379,3.0001,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;7.1916,5.551,0;6.6942,6.4185,0;7.3767,6.2335,0;1.366,9.5104,0;.366,9.5104,0;.866,10.0104,0;5.8267,5.9211,0;6.3242,5.0536,0;.366,8.5104,0;1.366,8.5104,0;4.9592,5.4237,0;5.4567,4.5562,0;.366,7.5104,0;1.366,7.5104,0;4.5892,4.0587,0;4.0917,4.9262,0;.366,6.5104,0;1.366,6.5104,0;3.7217,3.5613,0;3.2242,4.4288,0;.366,5.5104,0;1.366,5.5104,0;2.8542,3.0638,0;2.3567,3.9313,0;.366,4.5104,0;1.366,4.5104,0;

Duplicates ChEBI34678

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34678.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34678.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34678.sdf

Formula	C₂₀H₃₀O₄
MW	334.45
InChIKey	KCXZNSGUUQJJTR-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	54
Number_Heavy_Atoms	24
Number_Rings	1
Number_Bonds	54
Rotat_Bonds	14
Unbranched_Chain	7
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	6.21
logP	5.1608
PSA	52.6
MR	97.071
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-194.92171
PM7_Total_Energy_ev	-4043.88394
PM7_Electronic_Energy_ev	-33339.43637
PM7_Dipole_Debye	4.12493
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.284
PM7_LUMO_Energy_ev	-0.789
PM7_COSMO_Area_square_ang	379.6
PM7_COSMO_Volue_cubic_ang	459.65
PM7_Electron_Affinity_ev	0.789
PM7_Ionization_Energy_ev	10.284
PM7_Energy_Gap_ev	9.495
PM7_Global_Hardness_ev	4.7475
PM7_Global_Softness_ev	0.210637177461822
PM7_Chemical_Potential_ev	-5.5365
PM7_Electronigativity_ev	5.5365
PM7_Back_Donation_Energy_ev	-1.186875
PM7_Electrophilicity_ev	3.2283130331753553
OPENEYE_Name	dihexyl benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OCCCCCC)C(=O)OCCCCCC
Canonical_SMILES	CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC
InChI	1/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
InChI_3D	1S/C20H30O4/c1-3-5-7-11-15-23-19(21)17-13-9-10-14-18(17)20(22)24-16-12-8-6-4-2/h9-10,13-14H,3-8,11-12,15-16H2,1-2H3
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,1,2,17,18,3,4,19,20,5,6,7,8,21,22,23,24/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:54nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;d7;d8;s7s19;s8s20;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;/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;6.9429,5.9848,0;.866,9.5104,0;6.0754,5.4874,0;.866,8.5104,0;5.2079,4.9899,0;.866,7.5104,0;4.3404,4.4925,0;.866,6.5104,0;3.4729,3.995,0;.866,5.5104,0;2.6054,3.4976,0;.866,4.5104,0;2.5995,1.4976,0;-.866,3.5104,0;1.7379,3.0001,0;.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;7.1916,5.551,0;6.6942,6.4185,0;7.3767,6.2335,0;1.366,9.5104,0;.366,9.5104,0;.866,10.0104,0;5.8267,5.9211,0;6.3242,5.0536,0;.366,8.5104,0;1.366,8.5104,0;4.9592,5.4237,0;5.4567,4.5562,0;.366,7.5104,0;1.366,7.5104,0;4.5892,4.0587,0;4.0917,4.9262,0;.366,6.5104,0;1.366,6.5104,0;3.7217,3.5613,0;3.2242,4.4288,0;.366,5.5104,0;1.366,5.5104,0;2.8542,3.0638,0;2.3567,3.9313,0;.366,4.5104,0;1.366,4.5104,0;
Duplicates	ChEBI34678
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34678.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34678.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34678.sdf