CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL105044 (5250)

Formula C₁₄H₁₉NO₂

MW 233.31

InChIKey RSBZGEGXWDBCEX-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 36

Number_Heavy_Atoms 17

Number_Rings 2

Number_Bonds 37

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 3.03

logP 2.8901

PSA 39.19

MR 66.868

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -83.90952

PM7_Total_Energy_ev -2753.6577

PM7_Electronic_Energy_ev -18762.73106

PM7_Dipole_Debye 4.59521

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.254

PM7_LUMO_Energy_ev -0.218

PM7_COSMO_Area_square_ang 270.62

PM7_COSMO_Volue_cubic_ang 303.55

PM7_Electron_Affinity_ev 0.218

PM7_Ionization_Energy_ev 10.254

PM7_Energy_Gap_ev 10.036

PM7_Global_Hardness_ev 5.018

PM7_Global_Softness_ev 0.1992825827022718

PM7_Chemical_Potential_ev -5.236

PM7_Electronigativity_ev 5.236

PM7_Back_Donation_Energy_ev -1.2545

PM7_Electrophilicity_ev 2.7317353527301713

OPENEYE_Name (1-methylcyclohexyl) 2-(4-pyridyl)acetate

SMILES c1cnccc1CC(=O)OC2(CCCCC2)C

Canonical_SMILES O=C(Cc1ccncc1)OC1(C)CCCCC1

InChI 1/C14H19NO2/c1-14(7-3-2-4-8-14)17-13(16)11-12-5-9-15-10-6-12/h5-6,9-10H,2-4,7-8,11H2,1H3

InChI_3D 1S/C14H19NO2/c1-14(7-3-2-4-8-14)17-13(16)11-12-5-9-15-10-6-12/h5-6,9-10H,2-4,7-8,11H2,1H3

AuxInfo 1/0/N:13,7,8,9,1,2,10,11,3,4,14,5,6,12,15,16,17/E:(3,4)(5,6)(7,8)(9,10)/rA:36nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s7;s7;s8;s9;s10s11;s12;s5s6;s3d4;d6;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;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;1.1773,-5.966,0;2.5042,-4.8481,0;.5297,-5.1972,0;1.8566,-4.0794,0;.866,-4.25,0;-.8586,-3.9529,0;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;2.6538,-5.8738,0;2.1628,-6.2875,0;1.3502,-6.4351,0;.7451,-6.2172,0;2.8252,-4.4648,0;2.9372,-5.0981,0;.2098,-5.5815,0;.0952,-4.9498,0;1.6865,-3.6092,0;2.2896,-3.8294,0;-.9435,-4.4456,0;-.7737,-3.4602,0;-1.3513,-3.868,0;.5,-1,0;-.5,-1,0;

Duplicates CHEMBL105044

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105044.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105044.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105044.sdf

Formula	C₁₄H₁₉NO₂
MW	233.31
InChIKey	RSBZGEGXWDBCEX-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	36
Number_Heavy_Atoms	17
Number_Rings	2
Number_Bonds	37
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	3.03
logP	2.8901
PSA	39.19
MR	66.868
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-83.90952
PM7_Total_Energy_ev	-2753.6577
PM7_Electronic_Energy_ev	-18762.73106
PM7_Dipole_Debye	4.59521
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.254
PM7_LUMO_Energy_ev	-0.218
PM7_COSMO_Area_square_ang	270.62
PM7_COSMO_Volue_cubic_ang	303.55
PM7_Electron_Affinity_ev	0.218
PM7_Ionization_Energy_ev	10.254
PM7_Energy_Gap_ev	10.036
PM7_Global_Hardness_ev	5.018
PM7_Global_Softness_ev	0.1992825827022718
PM7_Chemical_Potential_ev	-5.236
PM7_Electronigativity_ev	5.236
PM7_Back_Donation_Energy_ev	-1.2545
PM7_Electrophilicity_ev	2.7317353527301713
OPENEYE_Name	(1-methylcyclohexyl) 2-(4-pyridyl)acetate
SMILES	c1cnccc1CC(=O)OC2(CCCCC2)C
Canonical_SMILES	O=C(Cc1ccncc1)OC1(C)CCCCC1
InChI	1/C14H19NO2/c1-14(7-3-2-4-8-14)17-13(16)11-12-5-9-15-10-6-12/h5-6,9-10H,2-4,7-8,11H2,1H3
InChI_3D	1S/C14H19NO2/c1-14(7-3-2-4-8-14)17-13(16)11-12-5-9-15-10-6-12/h5-6,9-10H,2-4,7-8,11H2,1H3
AuxInfo	1/0/N:13,7,8,9,1,2,10,11,3,4,14,5,6,12,15,16,17/E:(3,4)(5,6)(7,8)(9,10)/rA:36nCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s7;s7;s8;s9;s10s11;s12;s5s6;s3d4;d6;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s13;s13;s13;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;1.1773,-5.966,0;2.5042,-4.8481,0;.5297,-5.1972,0;1.8566,-4.0794,0;.866,-4.25,0;-.8586,-3.9529,0;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;2.6538,-5.8738,0;2.1628,-6.2875,0;1.3502,-6.4351,0;.7451,-6.2172,0;2.8252,-4.4648,0;2.9372,-5.0981,0;.2098,-5.5815,0;.0952,-4.9498,0;1.6865,-3.6092,0;2.2896,-3.8294,0;-.9435,-4.4456,0;-.7737,-3.4602,0;-1.3513,-3.868,0;.5,-1,0;-.5,-1,0;
Duplicates	CHEMBL105044
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105044.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105044.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000105000-0000105249/CHEMBL105044.sdf