CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34693 (11173)

Formula C₂₀H₂₆O₄

MW 330.42

InChIKey VOWAEIGWURALJQ-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 24

Number_Rings 3

Number_Bonds 52

Rotat_Bonds 6

Unbranched_Chain 1

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 5.53

logP 4.6656

PSA 52.6

MR 92.843

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -180.85082

PM7_Total_Energy_ev -3989.98894

PM7_Electronic_Energy_ev -33048.95754

PM7_Dipole_Debye 0.27588

PM7_Point_Group C2

PM7_HOMO_Energy_ev -10.23

PM7_LUMO_Energy_ev -0.744

PM7_COSMO_Area_square_ang 343.54

PM7_COSMO_Volue_cubic_ang 414.35

PM7_Electron_Affinity_ev 0.744

PM7_Ionization_Energy_ev 10.23

PM7_Energy_Gap_ev 9.486

PM7_Global_Hardness_ev 4.743

PM7_Global_Softness_ev 0.2108370229812355

PM7_Chemical_Potential_ev -5.487

PM7_Electronigativity_ev 5.487

PM7_Back_Donation_Energy_ev -1.18575

PM7_Electrophilicity_ev 3.1738529411764707

OPENEYE_Name dicyclohexyl benzene-1,2-dicarboxylate

SMILES c1ccc(c(c1)C(=O)OC2CCCCC2)C(=O)OC3CCCCC3

Canonical_SMILES O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1

InChI 1/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2

InChI_3D 1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2

AuxInfo 1/0/N:9,10,11,12,13,14,1,2,15,16,17,18,3,4,19,20,5,6,7,8,21,22,23,24/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:50nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;d7;d8;s7s19;s8s20;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;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;6.0958,2.0093,0;-2.1613,6.7979,0;5.4514,1.2445,0;5.7611,2.9516,0;-2.5042,5.8585,0;-1.1773,6.9764,0;4.4624,1.4239,0;4.772,3.1311,0;-1.8566,5.0898,0;-.5297,6.2076,0;4.1177,2.3681,0;-.866,5.2604,0;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;6.5303,2.2567,0;6.4157,1.625,0;-2.1628,7.2979,0;-2.6538,6.8842,0;5.8837,.9932,0;5.2786,.7753,0;5.7641,3.4516,0;6.2541,3.0351,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;4.4609,.9239,0;3.9699,1.3376,0;4.3413,3.3849,0;4.9463,3.5997,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;3.7989,2.7533,0;-.3733,5.1755,0;

Duplicates ChEBI34693

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34693.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34693.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34693.sdf

Formula	C₂₀H₂₆O₄
MW	330.42
InChIKey	VOWAEIGWURALJQ-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	24
Number_Rings	3
Number_Bonds	52
Rotat_Bonds	6
Unbranched_Chain	1
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	5.53
logP	4.6656
PSA	52.6
MR	92.843
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-180.85082
PM7_Total_Energy_ev	-3989.98894
PM7_Electronic_Energy_ev	-33048.95754
PM7_Dipole_Debye	0.27588
PM7_Point_Group	C2
PM7_HOMO_Energy_ev	-10.23
PM7_LUMO_Energy_ev	-0.744
PM7_COSMO_Area_square_ang	343.54
PM7_COSMO_Volue_cubic_ang	414.35
PM7_Electron_Affinity_ev	0.744
PM7_Ionization_Energy_ev	10.23
PM7_Energy_Gap_ev	9.486
PM7_Global_Hardness_ev	4.743
PM7_Global_Softness_ev	0.2108370229812355
PM7_Chemical_Potential_ev	-5.487
PM7_Electronigativity_ev	5.487
PM7_Back_Donation_Energy_ev	-1.18575
PM7_Electrophilicity_ev	3.1738529411764707
OPENEYE_Name	dicyclohexyl benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OC2CCCCC2)C(=O)OC3CCCCC3
Canonical_SMILES	O=C(c1ccccc1C(=O)OC1CCCCC1)OC1CCCCC1
InChI	1/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2
InChI_3D	1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2
AuxInfo	1/0/N:9,10,11,12,13,14,1,2,15,16,17,18,3,4,19,20,5,6,7,8,21,22,23,24/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:50nCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s9;s10;s10;s11;s12;s13;s14;s15s16;s17s18;d7;d8;s7s19;s8s20;s1;s2;s3;s4;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s19;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;6.0958,2.0093,0;-2.1613,6.7979,0;5.4514,1.2445,0;5.7611,2.9516,0;-2.5042,5.8585,0;-1.1773,6.9764,0;4.4624,1.4239,0;4.772,3.1311,0;-1.8566,5.0898,0;-.5297,6.2076,0;4.1177,2.3681,0;-.866,5.2604,0;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;6.5303,2.2567,0;6.4157,1.625,0;-2.1628,7.2979,0;-2.6538,6.8842,0;5.8837,.9932,0;5.2786,.7753,0;5.7641,3.4516,0;6.2541,3.0351,0;-2.9372,6.1085,0;-2.8252,5.4752,0;-.7451,7.2276,0;-1.3502,7.4455,0;4.4609,.9239,0;3.9699,1.3376,0;4.3413,3.3849,0;4.9463,3.5997,0;-2.2896,4.8398,0;-1.6865,4.6196,0;-.0952,5.9602,0;-.2098,6.5919,0;3.7989,2.7533,0;-.3733,5.1755,0;
Duplicates	ChEBI34693
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34693.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34693.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34693.sdf