CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11291_s0 (9103)

Formula C₁₅H₂₂O₂

MW 234.34

InChIKey UADWUILHKRXHMM-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 17

Number_Rings 1

Number_Bonds 39

Rotat_Bonds 8

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 2

HB_Donor 0

HB_Acceptor 1

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 4.83

logP 4.0598

PSA 26.3

MR 71.3705

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -94.99308

PM7_Total_Energy_ev -2730.65347

PM7_Electronic_Energy_ev -18288.56275

PM7_Dipole_Debye 2.30071

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.071

PM7_LUMO_Energy_ev -0.541

PM7_COSMO_Area_square_ang 297.97

PM7_COSMO_Volue_cubic_ang 322.73

PM7_Electron_Affinity_ev 0.541

PM7_Ionization_Energy_ev 10.071

PM7_Energy_Gap_ev 9.53

PM7_Global_Hardness_ev 4.765

PM7_Global_Softness_ev 0.2098635886673662

PM7_Chemical_Potential_ev -5.306

PM7_Electronigativity_ev 5.306

PM7_Back_Donation_Energy_ev -1.19125

PM7_Electrophilicity_ev 2.9542115424973767

OPENEYE_Name [(2~{R})-2-ethylhexyl] benzoate

SMILES c1ccc(cc1)C(=O)OCC(CC)CCCC

Canonical_SMILES CCCC[C@H](COC(=O)c1ccccc1)CC

InChI 1/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3

InChI_3D 1S/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3/t13-/m1/s1

AuxInfo 1/0/N:8,9,10,11,12,1,2,3,13,4,5,14,15,6,7,16,17/E:(7,8)(10,11)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8;s9;s10;s12;;s11s13s14;d7;s7s14;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;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;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;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;

Duplicates DB11291_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11291_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11291_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11291_s0.sdf

Formula	C₁₅H₂₂O₂
MW	234.34
InChIKey	UADWUILHKRXHMM-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	17
Number_Rings	1
Number_Bonds	39
Rotat_Bonds	8
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	2
HB_Donor	0
HB_Acceptor	1
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	4.83
logP	4.0598
PSA	26.3
MR	71.3705
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-94.99308
PM7_Total_Energy_ev	-2730.65347
PM7_Electronic_Energy_ev	-18288.56275
PM7_Dipole_Debye	2.30071
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.071
PM7_LUMO_Energy_ev	-0.541
PM7_COSMO_Area_square_ang	297.97
PM7_COSMO_Volue_cubic_ang	322.73
PM7_Electron_Affinity_ev	0.541
PM7_Ionization_Energy_ev	10.071
PM7_Energy_Gap_ev	9.53
PM7_Global_Hardness_ev	4.765
PM7_Global_Softness_ev	0.2098635886673662
PM7_Chemical_Potential_ev	-5.306
PM7_Electronigativity_ev	5.306
PM7_Back_Donation_Energy_ev	-1.19125
PM7_Electrophilicity_ev	2.9542115424973767
OPENEYE_Name	[(2~{R})-2-ethylhexyl] benzoate
SMILES	c1ccc(cc1)C(=O)OCC(CC)CCCC
Canonical_SMILES	CCCC[C@H](COC(=O)c1ccccc1)CC
InChI	1/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3
InChI_3D	1S/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3/t13-/m1/s1
AuxInfo	1/0/N:8,9,10,11,12,1,2,3,13,4,5,14,15,6,7,16,17/E:(7,8)(10,11)/rA:39cCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s6;;;s8;s9;s10;s12;;s11s13s14;d7;s7s14;s1;s2;s3;s4;s5;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;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;.866,3.5104,0;-.866,3.5104,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;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;
Duplicates	DB11291_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11291_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11291_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011250-0000011499/DB11291_s0.sdf