CompChem-Database: compound details

CompChem-Database: details for selected entry

DB11062_s0 (9021)

Formula C₁₅H₂₂O₃

MW 250.34

InChIKey FMRHJJZUHUTGKE-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 40

Number_Heavy_Atoms 18

Number_Rings 1

Number_Bonds 40

Rotat_Bonds 9

Unbranched_Chain 4

Chiral_Centers 1

ONatoms 3

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 4.28

logP 3.7654

PSA 46.53

MR 73.3935

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -145.04107

PM7_Total_Energy_ev -3026.19984

PM7_Electronic_Energy_ev -20422.53009

PM7_Dipole_Debye 3.31936

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.447

PM7_LUMO_Energy_ev -0.686

PM7_COSMO_Area_square_ang 303.93

PM7_COSMO_Volue_cubic_ang 328.17

PM7_Electron_Affinity_ev 0.686

PM7_Ionization_Energy_ev 9.447

PM7_Energy_Gap_ev 8.761

PM7_Global_Hardness_ev 4.3805

PM7_Global_Softness_ev 0.2282844424152494

PM7_Chemical_Potential_ev -5.0665

PM7_Electronigativity_ev 5.0665

PM7_Back_Donation_Energy_ev -1.095125

PM7_Electrophilicity_ev 2.929964872731423

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

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

Canonical_SMILES CCCC[C@H](COC(=O)c1ccccc1O)CC

InChI 1/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3

InChI_3D 1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3/t12-/m1/s1

AuxInfo 1/0/N:8,9,10,11,12,1,2,13,3,4,14,15,5,6,7,17,16,18/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s9;s10;s12;;s11s13s14;d7;s6;s7s14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;7.8045,4.4822,0;5.3294,.7575,0;6.937,3.9848,0;4.832,1.625,0;6.0695,3.4874,0;5.202,2.9899,0;3.467,1.995,0;4.3345,2.4925,0;1.7379,3.0001,0;0,3.0104,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;8.0532,4.0485,0;7.5558,4.916,0;8.2383,4.731,0;4.8957,.5088,0;5.7632,1.0062,0;5.5781,.3237,0;6.6883,4.4186,0;7.1857,3.5511,0;5.2657,1.8737,0;4.3982,1.3763,0;5.8208,3.9211,0;6.3183,3.0536,0;5.4508,2.5562,0;4.9533,3.4237,0;3.2183,2.4288,0;3.7158,1.5613,0;4.0858,2.9262,0;-.433,3.2604,0;

Duplicates DB11062_s0

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11062_s0.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11062_s0.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11062_s0.sdf

Formula	C₁₅H₂₂O₃
MW	250.34
InChIKey	FMRHJJZUHUTGKE-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	40
Number_Heavy_Atoms	18
Number_Rings	1
Number_Bonds	40
Rotat_Bonds	9
Unbranched_Chain	4
Chiral_Centers	1
ONatoms	3
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	4.28
logP	3.7654
PSA	46.53
MR	73.3935
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-145.04107
PM7_Total_Energy_ev	-3026.19984
PM7_Electronic_Energy_ev	-20422.53009
PM7_Dipole_Debye	3.31936
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.447
PM7_LUMO_Energy_ev	-0.686
PM7_COSMO_Area_square_ang	303.93
PM7_COSMO_Volue_cubic_ang	328.17
PM7_Electron_Affinity_ev	0.686
PM7_Ionization_Energy_ev	9.447
PM7_Energy_Gap_ev	8.761
PM7_Global_Hardness_ev	4.3805
PM7_Global_Softness_ev	0.2282844424152494
PM7_Chemical_Potential_ev	-5.0665
PM7_Electronigativity_ev	5.0665
PM7_Back_Donation_Energy_ev	-1.095125
PM7_Electrophilicity_ev	2.929964872731423
OPENEYE_Name	[(2~{R})-2-ethylhexyl] 2-hydroxybenzoate
SMILES	c1ccc(c(c1)C(=O)OCC(CC)CCCC)O
Canonical_SMILES	CCCC[C@H](COC(=O)c1ccccc1O)CC
InChI	1/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3
InChI_3D	1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3/t12-/m1/s1
AuxInfo	1/0/N:8,9,10,11,12,1,2,13,3,4,14,15,5,6,7,17,16,18/rA:40cCCCCCCCCCCCCCCCOOOHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;d4s5;s5;;;s8;s9;s10;s12;;s11s13s14;d7;s6;s7s14;s1;s2;s3;s4;s8;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s17;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;0,2.0104,0;1.735,2.0001,0;7.8045,4.4822,0;5.3294,.7575,0;6.937,3.9848,0;4.832,1.625,0;6.0695,3.4874,0;5.202,2.9899,0;3.467,1.995,0;4.3345,2.4925,0;1.7379,3.0001,0;0,3.0104,0;2.5995,1.4976,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;8.0532,4.0485,0;7.5558,4.916,0;8.2383,4.731,0;4.8957,.5088,0;5.7632,1.0062,0;5.5781,.3237,0;6.6883,4.4186,0;7.1857,3.5511,0;5.2657,1.8737,0;4.3982,1.3763,0;5.8208,3.9211,0;6.3183,3.0536,0;5.4508,2.5562,0;4.9533,3.4237,0;3.2183,2.4288,0;3.7158,1.5613,0;4.0858,2.9262,0;-.433,3.2604,0;
Duplicates	DB11062_s0
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11062_s0.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11062_s0.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000011000-0000011249/DB11062_s0.sdf