CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103685 (3792)

Formula C₁₅H₂₁NO₂

MW 247.34

InChIKey KEEFXNAGBDWRRT-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 39

Number_Heavy_Atoms 18

Number_Rings 2

Number_Bonds 40

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 3

HB_Donor 0

HB_Acceptor 2

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 2

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 3

Lipinski_Violations 0

XLogP3 0

XLogP 3.56

logP 3.2351

PSA 39.19

MR 71.52

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -85.82283

PM7_Total_Energy_ev -2903.4589

PM7_Electronic_Energy_ev -20642.93861

PM7_Dipole_Debye 4.86506

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.166

PM7_LUMO_Energy_ev -0.13

PM7_COSMO_Area_square_ang 284.97

PM7_COSMO_Volue_cubic_ang 325.03

PM7_Electron_Affinity_ev 0.13

PM7_Ionization_Energy_ev 10.166

PM7_Energy_Gap_ev 10.036

PM7_Global_Hardness_ev 5.018

PM7_Global_Softness_ev 0.1992825827022718

PM7_Chemical_Potential_ev -5.148

PM7_Electronigativity_ev 5.148

PM7_Back_Donation_Energy_ev -1.2545

PM7_Electrophilicity_ev 2.6406839378238343

OPENEYE_Name cyclohexyl 2-methyl-2-(4-pyridyl)propanoate

SMILES c1cnccc1C(C(=O)OC2CCCCC2)(C)C

Canonical_SMILES O=C(C(c1ccncc1)(C)C)OC1CCCCC1

InChI 1/C15H21NO2/c1-15(2,12-8-10-16-11-9-12)14(17)18-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3

InChI_3D 1S/C15H21NO2/c1-15(2,12-8-10-16-11-9-12)14(17)18-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3

AuxInfo 1/0/N:13,14,7,8,9,10,11,1,2,3,4,5,12,6,15,16,17,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:39nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s7;s7;s8;s9;s10s11;;;s5s6s13s14;s3d4;d6;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;2.1613,-5.7875,0;2.5042,-4.8481,0;1.1773,-5.966,0;1.8566,-4.0794,0;.5297,-5.1972,0;.866,-4.25,0;1,-1,0;-1,-1,0;0,-1,0;0,2.0104,0;-.866,-2.5,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1628,-6.2875,0;2.6538,-5.8738,0;2.9372,-5.0981,0;2.8252,-4.4648,0;.7451,-6.2172,0;1.3502,-6.4351,0;2.2896,-3.8294,0;1.6865,-3.6092,0;.0952,-4.9498,0;.2098,-5.5815,0;.3733,-4.1651,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;

Duplicates CHEMBL103685

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103685.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103685.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103685.sdf

Formula	C₁₅H₂₁NO₂
MW	247.34
InChIKey	KEEFXNAGBDWRRT-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	39
Number_Heavy_Atoms	18
Number_Rings	2
Number_Bonds	40
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	3
HB_Donor	0
HB_Acceptor	2
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	2
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	3
Lipinski_Violations	0
XLogP3	0
XLogP	3.56
logP	3.2351
PSA	39.19
MR	71.52
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-85.82283
PM7_Total_Energy_ev	-2903.4589
PM7_Electronic_Energy_ev	-20642.93861
PM7_Dipole_Debye	4.86506
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.166
PM7_LUMO_Energy_ev	-0.13
PM7_COSMO_Area_square_ang	284.97
PM7_COSMO_Volue_cubic_ang	325.03
PM7_Electron_Affinity_ev	0.13
PM7_Ionization_Energy_ev	10.166
PM7_Energy_Gap_ev	10.036
PM7_Global_Hardness_ev	5.018
PM7_Global_Softness_ev	0.1992825827022718
PM7_Chemical_Potential_ev	-5.148
PM7_Electronigativity_ev	5.148
PM7_Back_Donation_Energy_ev	-1.2545
PM7_Electrophilicity_ev	2.6406839378238343
OPENEYE_Name	cyclohexyl 2-methyl-2-(4-pyridyl)propanoate
SMILES	c1cnccc1C(C(=O)OC2CCCCC2)(C)C
Canonical_SMILES	O=C(C(c1ccncc1)(C)C)OC1CCCCC1
InChI	1/C15H21NO2/c1-15(2,12-8-10-16-11-9-12)14(17)18-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3
InChI_3D	1S/C15H21NO2/c1-15(2,12-8-10-16-11-9-12)14(17)18-13-6-4-3-5-7-13/h8-11,13H,3-7H2,1-2H3
AuxInfo	1/0/N:13,14,7,8,9,10,11,1,2,3,4,5,12,6,15,16,17,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:39nCCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s7;s7;s8;s9;s10s11;;;s5s6s13s14;s3d4;d6;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;s13;s14;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;0,-2,0;2.1613,-5.7875,0;2.5042,-4.8481,0;1.1773,-5.966,0;1.8566,-4.0794,0;.5297,-5.1972,0;.866,-4.25,0;1,-1,0;-1,-1,0;0,-1,0;0,2.0104,0;-.866,-2.5,0;.866,-2.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;2.1628,-6.2875,0;2.6538,-5.8738,0;2.9372,-5.0981,0;2.8252,-4.4648,0;.7451,-6.2172,0;1.3502,-6.4351,0;2.2896,-3.8294,0;1.6865,-3.6092,0;.0952,-4.9498,0;.2098,-5.5815,0;.3733,-4.1651,0;1,-.5,0;1,-1.5,0;1.5,-1,0;-1,-1.5,0;-1.5,-1,0;-1,-.5,0;
Duplicates	CHEMBL103685
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103685.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103685.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103500-0000103749/CHEMBL103685.sdf