CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI17243_s0 (6247)

Formula C₁₆H₂₂O₄

MW 278.35

InChIKey DJDSLBVSSOQSLW-HCKMINDGNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 20

Number_Rings 1

Number_Bonds 42

Rotat_Bonds 10

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 3.84

logP 3.758

PSA 63.6

MR 78.3298

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -177.7769

PM7_Total_Energy_ev -3444.27211

PM7_Electronic_Energy_ev -24504.0712

PM7_Dipole_Debye 3.1929

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.398

PM7_LUMO_Energy_ev -0.986

PM7_COSMO_Area_square_ang 316.45

PM7_COSMO_Volue_cubic_ang 361.68

PM7_Electron_Affinity_ev 0.986

PM7_Ionization_Energy_ev 10.398

PM7_Energy_Gap_ev 9.412

PM7_Global_Hardness_ev 4.706

PM7_Global_Softness_ev 0.21249468763280918

PM7_Chemical_Potential_ev -5.692

PM7_Electronigativity_ev 5.692

PM7_Back_Donation_Energy_ev -1.1765

PM7_Electrophilicity_ev 3.442293242668933

OPENEYE_Name 2-[(2~{R})-2-ethylhexoxy]carbonylbenzoic acid

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

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

InChI 1/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/f/h17H

InChI_3D 1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/t12-/m1/s1

AuxInfo 1/1/N:9,10,11,12,13,1,2,14,3,4,15,16,5,6,7,8,17,19,18,20/E:(17,18)/F:9,10,11,12,13,1,2,14,3,4,15,16,5,6,7,8,19,17,18,20/rA:42cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s10;s11;s13;;s12s14s15;d7;d8;s7;s8s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/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;-.866,9.5104,0;-2.866,5.5104,0;-.866,8.5104,0;-1.866,5.5104,0;-.866,7.5104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;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;-1.366,9.5104,0;-.366,9.5104,0;-.866,10.0104,0;-2.866,5.0104,0;-2.866,6.0104,0;-3.366,5.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-1.866,6.0104,0;-1.866,5.0104,0;-.366,7.5104,0;-1.366,7.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-.366,5.5104,0;2.1717,3.2489,0;

Duplicates ChEBI17243_s0

mol2_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17243_s0.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17243_s0.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17243_s0.sdf

Formula	C₁₆H₂₂O₄
MW	278.35
InChIKey	DJDSLBVSSOQSLW-HCKMINDGNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	20
Number_Rings	1
Number_Bonds	42
Rotat_Bonds	10
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	3.84
logP	3.758
PSA	63.6
MR	78.3298
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-177.7769
PM7_Total_Energy_ev	-3444.27211
PM7_Electronic_Energy_ev	-24504.0712
PM7_Dipole_Debye	3.1929
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.398
PM7_LUMO_Energy_ev	-0.986
PM7_COSMO_Area_square_ang	316.45
PM7_COSMO_Volue_cubic_ang	361.68
PM7_Electron_Affinity_ev	0.986
PM7_Ionization_Energy_ev	10.398
PM7_Energy_Gap_ev	9.412
PM7_Global_Hardness_ev	4.706
PM7_Global_Softness_ev	0.21249468763280918
PM7_Chemical_Potential_ev	-5.692
PM7_Electronigativity_ev	5.692
PM7_Back_Donation_Energy_ev	-1.1765
PM7_Electrophilicity_ev	3.442293242668933
OPENEYE_Name	2-[(2~{R})-2-ethylhexoxy]carbonylbenzoic acid
SMILES	c1ccc(c(c1)C(=O)O)C(=O)OCC(CC)CCCC
Canonical_SMILES	CCCC[C@H](COC(=O)c1ccccc1C(=O)O)CC
InChI	1/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/f/h17H
InChI_3D	1S/C16H22O4/c1-3-5-8-12(4-2)11-20-16(19)14-10-7-6-9-13(14)15(17)18/h6-7,9-10,12H,3-5,8,11H2,1-2H3,(H,17,18)/t12-/m1/s1
AuxInfo	1/1/N:9,10,11,12,13,1,2,14,3,4,15,16,5,6,7,8,17,19,18,20/E:(17,18)/F:9,10,11,12,13,1,2,14,3,4,15,16,5,6,7,8,19,17,18,20/rA:42cCCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;s6;;;s9;s10;s11;s13;;s12s14s15;d7;d8;s7;s8s15;s1;s2;s3;s4;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s19;/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;-.866,9.5104,0;-2.866,5.5104,0;-.866,8.5104,0;-1.866,5.5104,0;-.866,7.5104,0;-.866,6.5104,0;-.866,4.5104,0;-.866,5.5104,0;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;-1.366,9.5104,0;-.366,9.5104,0;-.866,10.0104,0;-2.866,5.0104,0;-2.866,6.0104,0;-3.366,5.5104,0;-1.366,8.5104,0;-.366,8.5104,0;-1.866,6.0104,0;-1.866,5.0104,0;-.366,7.5104,0;-1.366,7.5104,0;-.366,6.5104,0;-1.366,6.5104,0;-.366,4.5104,0;-1.366,4.5104,0;-.366,5.5104,0;2.1717,3.2489,0;
Duplicates	ChEBI17243_s0
mol2_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17243_s0.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17243_s0.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000000000-0000049999/Compound-0000017000-0000017249/ChEBI17243_s0.sdf