CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL102409 (2559)

Formula C₁₃H₁₇NO₂

MW 219.28

InChIKey NSUUATIRTFQGHC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 33

Number_Heavy_Atoms 16

Number_Rings 2

Number_Bonds 34

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 2.65

logP 2.5

PSA 39.19

MR 62.023

ABS 0.55

Solubility very

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -76.34822

PM7_Total_Energy_ev -2603.63086

PM7_Electronic_Energy_ev -16434.06359

PM7_Dipole_Debye 4.48839

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.289

PM7_LUMO_Energy_ev -0.26

PM7_COSMO_Area_square_ang 261.67

PM7_COSMO_Volue_cubic_ang 279.15

PM7_Electron_Affinity_ev 0.26

PM7_Ionization_Energy_ev 10.289

PM7_Energy_Gap_ev 10.029

PM7_Global_Hardness_ev 5.0145

PM7_Global_Softness_ev 0.1994216771363047

PM7_Chemical_Potential_ev -5.2745

PM7_Electronigativity_ev 5.2745

PM7_Back_Donation_Energy_ev -1.253625

PM7_Electrophilicity_ev 2.7739904526872072

OPENEYE_Name cyclohexyl 2-(4-pyridyl)acetate

SMILES c1cnccc1CC(=O)OC2CCCCC2

Canonical_SMILES O=C(Cc1ccncc1)OC1CCCCC1

InChI 1/C13H17NO2/c15-13(10-11-6-8-14-9-7-11)16-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2

InChI_3D 1S/C13H17NO2/c15-13(10-11-6-8-14-9-7-11)16-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2

AuxInfo 1/0/N:7,8,9,10,11,1,2,3,4,13,5,12,6,14,15,16/E:(2,3)(4,5)(6,7)(8,9)/rA:33nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s7;s7;s8;s9;s10s11;s5s6;s3d4;d6;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;/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;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;.5,-1,0;-.5,-1,0;

Duplicates CHEMBL102409

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102409.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102409.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102409.sdf

Formula	C₁₃H₁₇NO₂
MW	219.28
InChIKey	NSUUATIRTFQGHC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	33
Number_Heavy_Atoms	16
Number_Rings	2
Number_Bonds	34
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	2.65
logP	2.5
PSA	39.19
MR	62.023
ABS	0.55
Solubility	very
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-76.34822
PM7_Total_Energy_ev	-2603.63086
PM7_Electronic_Energy_ev	-16434.06359
PM7_Dipole_Debye	4.48839
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.289
PM7_LUMO_Energy_ev	-0.26
PM7_COSMO_Area_square_ang	261.67
PM7_COSMO_Volue_cubic_ang	279.15
PM7_Electron_Affinity_ev	0.26
PM7_Ionization_Energy_ev	10.289
PM7_Energy_Gap_ev	10.029
PM7_Global_Hardness_ev	5.0145
PM7_Global_Softness_ev	0.1994216771363047
PM7_Chemical_Potential_ev	-5.2745
PM7_Electronigativity_ev	5.2745
PM7_Back_Donation_Energy_ev	-1.253625
PM7_Electrophilicity_ev	2.7739904526872072
OPENEYE_Name	cyclohexyl 2-(4-pyridyl)acetate
SMILES	c1cnccc1CC(=O)OC2CCCCC2
Canonical_SMILES	O=C(Cc1ccncc1)OC1CCCCC1
InChI	1/C13H17NO2/c15-13(10-11-6-8-14-9-7-11)16-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2
InChI_3D	1S/C13H17NO2/c15-13(10-11-6-8-14-9-7-11)16-12-4-2-1-3-5-12/h6-9,12H,1-5,10H2
AuxInfo	1/0/N:7,8,9,10,11,1,2,3,4,13,5,12,6,14,15,16/E:(2,3)(4,5)(6,7)(8,9)/rA:33nCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;;s7;s7;s8;s9;s10s11;s5s6;s3d4;d6;s6s12;s1;s2;s3;s4;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s13;s13;/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;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;.5,-1,0;-.5,-1,0;
Duplicates	CHEMBL102409
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102409.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102409.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000102250-0000102499/CHEMBL102409.sdf