CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109565_p0 (10287)

Formula C₁₆H₁₇NO

MW 239.32

InChIKey PKQJAHUVAHVQSO-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 35

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 38

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 0

HB_Acceptor 0

OpenEye_HB_Donors 0

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 0

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.7456

PSA 16.38

MR 77.889

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 30.7555

PM7_Total_Energy_ev -2674.71727

PM7_Electronic_Energy_ev -18549.76256

PM7_Dipole_Debye 2.08008

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.458

PM7_LUMO_Energy_ev -0.566

PM7_COSMO_Area_square_ang 272.27

PM7_COSMO_Volue_cubic_ang 294.15

PM7_Electron_Affinity_ev 0.566

PM7_Ionization_Energy_ev 8.458

PM7_Energy_Gap_ev 7.892

PM7_Global_Hardness_ev 3.946

PM7_Global_Softness_ev 0.25342118601115055

PM7_Chemical_Potential_ev -4.512

PM7_Electronigativity_ev 4.512

PM7_Back_Donation_Energy_ev -0.9865

PM7_Electrophilicity_ev 2.579592498732894

OPENEYE_Name 3-(5-methylbenzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene

SMILES c1cc2c(cc1C)cc(o2)C3=CN4CCC3CC4

Canonical_SMILES Cc1ccc2c(c1)cc(o2)C1=CN2CC[C@H]1CC2

InChI 1/C16H17NO/c1-11-2-3-15-13(8-11)9-16(18-15)14-10-17-6-4-12(14)5-7-17/h2-3,8-10,12H,4-7H2,1H3

InChI_3D 1S/C16H17NO/c1-11-2-3-15-13(8-11)9-16(18-15)14-10-17-6-4-12(14)5-7-17/h2-3,8-10,12H,4-7H2,1H3

AuxInfo 1/0/N:16,1,2,11,12,13,14,3,4,9,6,15,5,10,7,8,17,18/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;d4;;s8d9;;;s11;s12;s10s11s12;s6;s9s13s14;s7s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;/rC:4.778,-1.6684,0;4.2054,-.8416,0;3.3566,-2.6654,0;1.7795,-1.727,0;2.7792,-1.8489,0;4.3536,-2.5803,0;3.2041,-.9359,0;1.5865,-.7385,0;.0282,1.4032,0;;-1.9631,.0354,0;.4589,.0354,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;4.9266,-3.3999,0;-.7521,2.1473,0;2.467,-.2498,0;5.2762,-1.626,0;4.4163,-.3883,0;3.1458,-3.1188,0;1.4388,-2.093,0;.4898,1.5954,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;4.5168,-3.6864,0;5.3364,-3.1134,0;5.2131,-3.8097,0;

Duplicates CHEMBL109565_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109565_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109565_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109565_p0.sdf

Formula	C₁₆H₁₇NO
MW	239.32
InChIKey	PKQJAHUVAHVQSO-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	35
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	38
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	0
HB_Acceptor	0
OpenEye_HB_Donors	0
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	0
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.7456
PSA	16.38
MR	77.889
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	30.7555
PM7_Total_Energy_ev	-2674.71727
PM7_Electronic_Energy_ev	-18549.76256
PM7_Dipole_Debye	2.08008
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.458
PM7_LUMO_Energy_ev	-0.566
PM7_COSMO_Area_square_ang	272.27
PM7_COSMO_Volue_cubic_ang	294.15
PM7_Electron_Affinity_ev	0.566
PM7_Ionization_Energy_ev	8.458
PM7_Energy_Gap_ev	7.892
PM7_Global_Hardness_ev	3.946
PM7_Global_Softness_ev	0.25342118601115055
PM7_Chemical_Potential_ev	-4.512
PM7_Electronigativity_ev	4.512
PM7_Back_Donation_Energy_ev	-0.9865
PM7_Electrophilicity_ev	2.579592498732894
OPENEYE_Name	3-(5-methylbenzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
SMILES	c1cc2c(cc1C)cc(o2)C3=CN4CCC3CC4
Canonical_SMILES	Cc1ccc2c(c1)cc(o2)C1=CN2CC[C@H]1CC2
InChI	1/C16H17NO/c1-11-2-3-15-13(8-11)9-16(18-15)14-10-17-6-4-12(14)5-7-17/h2-3,8-10,12H,4-7H2,1H3
InChI_3D	1S/C16H17NO/c1-11-2-3-15-13(8-11)9-16(18-15)14-10-17-6-4-12(14)5-7-17/h2-3,8-10,12H,4-7H2,1H3
AuxInfo	1/0/N:16,1,2,11,12,13,14,3,4,9,6,15,5,10,7,8,17,18/E:(4,5)(6,7)/rA:35nCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d3;s2d5;d4;;s8d9;;;s11;s12;s10s11s12;s6;s9s13s14;s7s8;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;s16;s16;/rC:4.778,-1.6684,0;4.2054,-.8416,0;3.3566,-2.6654,0;1.7795,-1.727,0;2.7792,-1.8489,0;4.3536,-2.5803,0;3.2041,-.9359,0;1.5865,-.7385,0;.0282,1.4032,0;;-1.9631,.0354,0;.4589,.0354,0;-1.9631,1.4385,0;.4589,1.4385,0;-.7521,-.6591,0;4.9266,-3.3999,0;-.7521,2.1473,0;2.467,-.2498,0;5.2762,-1.626,0;4.4163,-.3883,0;3.1458,-3.1188,0;1.4388,-2.093,0;.4898,1.5954,0;-2.1332,-.4348,0;-2.4556,.1217,0;.9514,.1217,0;.629,-.4348,0;-2.4553,1.3507,0;-2.136,1.9077,0;.6318,1.9077,0;.9511,1.3507,0;-.7521,-1.1591,0;4.5168,-3.6864,0;5.3364,-3.1134,0;5.2131,-3.8097,0;
Duplicates	CHEMBL109565_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109565_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109565_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109565_p0.sdf