CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI34677 (11161)

Formula C₂₂H₃₄O₄

MW 362.51

InChIKey JQCXWCOOWVGKMT-UHFFFAOYNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 60

Number_Heavy_Atoms 26

Number_Rings 1

Number_Bonds 60

Rotat_Bonds 16

Unbranched_Chain 8

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 7.19

logP 5.941

PSA 52.6

MR 106.685

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -205.76544

PM7_Total_Energy_ev -4343.80959

PM7_Electronic_Energy_ev -37625.87777

PM7_Dipole_Debye 4.1236

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.284

PM7_LUMO_Energy_ev -0.787

PM7_COSMO_Area_square_ang 409.96

PM7_COSMO_Volue_cubic_ang 505.04

PM7_Electron_Affinity_ev 0.787

PM7_Ionization_Energy_ev 10.284

PM7_Energy_Gap_ev 9.497

PM7_Global_Hardness_ev 4.7485

PM7_Global_Softness_ev 0.21059281878487943

PM7_Chemical_Potential_ev -5.5355

PM7_Electronigativity_ev 5.5355

PM7_Back_Donation_Energy_ev -1.187125

PM7_Electrophilicity_ev 3.226467331788986

OPENEYE_Name diheptyl benzene-1,2-dicarboxylate

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

Canonical_SMILES CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC

InChI 1/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3

InChI_3D 1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3

AuxInfo 1/0/N:9,10,11,12,13,14,15,16,17,18,1,2,19,20,3,4,21,22,5,6,7,8,23,24,25,26/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)/rA:60nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;d7;d8;s7s21;s8s22;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;/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;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;8.0591,6.0485,0;7.5617,6.916,0;8.2442,6.731,0;-7.1782,1.1934,0;-6.6782,.3274,0;-7.3612,.5104,0;6.6942,6.4185,0;7.1916,5.551,0;-5.8122,.8274,0;-6.3122,1.6934,0;5.8267,5.9211,0;6.3242,5.0536,0;-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 ChEBI34677

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34677.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34677.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34677.sdf

Formula	C₂₂H₃₄O₄
MW	362.51
InChIKey	JQCXWCOOWVGKMT-UHFFFAOYNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	60
Number_Heavy_Atoms	26
Number_Rings	1
Number_Bonds	60
Rotat_Bonds	16
Unbranched_Chain	8
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	7.19
logP	5.941
PSA	52.6
MR	106.685
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-205.76544
PM7_Total_Energy_ev	-4343.80959
PM7_Electronic_Energy_ev	-37625.87777
PM7_Dipole_Debye	4.1236
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.284
PM7_LUMO_Energy_ev	-0.787
PM7_COSMO_Area_square_ang	409.96
PM7_COSMO_Volue_cubic_ang	505.04
PM7_Electron_Affinity_ev	0.787
PM7_Ionization_Energy_ev	10.284
PM7_Energy_Gap_ev	9.497
PM7_Global_Hardness_ev	4.7485
PM7_Global_Softness_ev	0.21059281878487943
PM7_Chemical_Potential_ev	-5.5355
PM7_Electronigativity_ev	5.5355
PM7_Back_Donation_Energy_ev	-1.187125
PM7_Electrophilicity_ev	3.226467331788986
OPENEYE_Name	diheptyl benzene-1,2-dicarboxylate
SMILES	c1ccc(c(c1)C(=O)OCCCCCCC)C(=O)OCCCCCCC
Canonical_SMILES	CCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCC
InChI	1/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3
InChI_3D	1S/C22H34O4/c1-3-5-7-9-13-17-25-21(23)19-15-11-12-16-20(19)22(24)26-18-14-10-8-6-4-2/h11-12,15-16H,3-10,13-14,17-18H2,1-2H3
AuxInfo	1/0/N:9,10,11,12,13,14,15,16,17,18,1,2,19,20,3,4,21,22,5,6,7,8,23,24,25,26/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)/rA:60nCCCCCCCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;d7;d8;s7s21;s8s22;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;/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;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;8.0591,6.0485,0;7.5617,6.916,0;8.2442,6.731,0;-7.1782,1.1934,0;-6.6782,.3274,0;-7.3612,.5104,0;6.6942,6.4185,0;7.1916,5.551,0;-5.8122,.8274,0;-6.3122,1.6934,0;5.8267,5.9211,0;6.3242,5.0536,0;-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	ChEBI34677
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34677.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34677.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000034500-0000034749/ChEBI34677.sdf