CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL103040 (3152)

Formula C₁₄H₁₅NO₂

MW 229.28

InChIKey PFEGXRRLJGZVRH-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 32

Number_Heavy_Atoms 17

Number_Rings 3

Number_Bonds 34

Rotat_Bonds 4

Unbranched_Chain 1

Chiral_Centers 2

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 2.07

logP 2.4811

PSA 39.19

MR 64.242

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -19.57648

PM7_Total_Energy_ev -2697.61515

PM7_Electronic_Energy_ev -17137.6504

PM7_Dipole_Debye 4.51567

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.381

PM7_LUMO_Energy_ev -0.344

PM7_COSMO_Area_square_ang 263.51

PM7_COSMO_Volue_cubic_ang 279.69

PM7_Electron_Affinity_ev 0.344

PM7_Ionization_Energy_ev 9.381

PM7_Energy_Gap_ev 9.037

PM7_Global_Hardness_ev 4.5185

PM7_Global_Softness_ev 0.22131238242779683

PM7_Chemical_Potential_ev -4.8625

PM7_Electronigativity_ev 4.8625

PM7_Back_Donation_Energy_ev -1.129625

PM7_Electrophilicity_ev 2.616344611043488

OPENEYE_Name [(1~{S},4~{R})-2-bicyclo[2.2.1]hept-2-enyl] 2-(4-pyridyl)acetate

SMILES c1cnccc1CC(=O)OC2=CC3CCC2C3

Canonical_SMILES O=C(Cc1ccncc1)OC1=C[C@H]2C[C@@H]1CC2

InChI 1/C14H15NO2/c16-14(9-10-3-5-15-6-4-10)17-13-8-11-1-2-12(13)7-11/h3-6,8,11-12H,1-2,7,9H2

InChI_3D 1S/C14H15NO2/c16-14(9-10-3-5-15-6-4-10)17-13-8-11-1-2-12(13)7-11/h3-6,8,11-12H,1-2,7,9H2/t11-,12+/m1/s1

AuxInfo 1/0/N:9,10,1,2,3,4,11,6,14,5,12,13,7,8,15,16,17/E:(3,4)(5,6)/rA:32cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;;;s9;;s6s9s11;s7s10s11;s5s8;s3d4;d8;s7s8;s1;s2;s3;s4;s6;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7491,-4.0064,0;.866,-3.5,0;0,-2,0;.875,-5.5308,0;-.0081,-5.0244,0;1.0939,-4.1463,0;1.7565,-5.0064,0;-.0171,-4.0064,0;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;2.1809,-3.7542,0;1.2001,-5.9106,0;.5561,-5.9158,0;-.1768,-5.495,0;-.5011,-4.9409,0;1.0265,-3.6509,0;1.5553,-3.9535,0;2.192,-5.2519,0;-.4508,-3.7577,0;.5,-1,0;-.5,-1,0;

Duplicates CHEMBL103040

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103040.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103040.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103040.sdf

Formula	C₁₄H₁₅NO₂
MW	229.28
InChIKey	PFEGXRRLJGZVRH-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	32
Number_Heavy_Atoms	17
Number_Rings	3
Number_Bonds	34
Rotat_Bonds	4
Unbranched_Chain	1
Chiral_Centers	2
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	2.07
logP	2.4811
PSA	39.19
MR	64.242
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-19.57648
PM7_Total_Energy_ev	-2697.61515
PM7_Electronic_Energy_ev	-17137.6504
PM7_Dipole_Debye	4.51567
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.381
PM7_LUMO_Energy_ev	-0.344
PM7_COSMO_Area_square_ang	263.51
PM7_COSMO_Volue_cubic_ang	279.69
PM7_Electron_Affinity_ev	0.344
PM7_Ionization_Energy_ev	9.381
PM7_Energy_Gap_ev	9.037
PM7_Global_Hardness_ev	4.5185
PM7_Global_Softness_ev	0.22131238242779683
PM7_Chemical_Potential_ev	-4.8625
PM7_Electronigativity_ev	4.8625
PM7_Back_Donation_Energy_ev	-1.129625
PM7_Electrophilicity_ev	2.616344611043488
OPENEYE_Name	[(1~{S},4~{R})-2-bicyclo[2.2.1]hept-2-enyl] 2-(4-pyridyl)acetate
SMILES	c1cnccc1CC(=O)OC2=CC3CCC2C3
Canonical_SMILES	O=C(Cc1ccncc1)OC1=C[C@H]2C[C@@H]1CC2
InChI	1/C14H15NO2/c16-14(9-10-3-5-15-6-4-10)17-13-8-11-1-2-12(13)7-11/h3-6,8,11-12H,1-2,7,9H2
InChI_3D	1S/C14H15NO2/c16-14(9-10-3-5-15-6-4-10)17-13-8-11-1-2-12(13)7-11/h3-6,8,11-12H,1-2,7,9H2/t11-,12+/m1/s1
AuxInfo	1/0/N:9,10,1,2,3,4,11,6,14,5,12,13,7,8,15,16,17/E:(3,4)(5,6)/rA:32cCCCCCCCCCCCCCCNOOHHHHHHHHHHHHHHH/rB:;d1;s2;s1d2;;d6;;;s9;;s6s9s11;s7s10s11;s5s8;s3d4;d8;s7s8;s1;s2;s3;s4;s6;s9;s9;s10;s10;s11;s11;s12;s13;s14;s14;/rC:-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;;1.7491,-4.0064,0;.866,-3.5,0;0,-2,0;.875,-5.5308,0;-.0081,-5.0244,0;1.0939,-4.1463,0;1.7565,-5.0064,0;-.0171,-4.0064,0;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;2.1809,-3.7542,0;1.2001,-5.9106,0;.5561,-5.9158,0;-.1768,-5.495,0;-.5011,-4.9409,0;1.0265,-3.6509,0;1.5553,-3.9535,0;2.192,-5.2519,0;-.4508,-3.7577,0;.5,-1,0;-.5,-1,0;
Duplicates	CHEMBL103040
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103040.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103040.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000103000-0000103249/CHEMBL103040.sdf