CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109565_p7 (10288)

Formula C₁₆H₁₈NO

MW 240.32

InChIKey PKQJAHUVAHVQSO-POKLFGKMNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 36

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 39

Rotat_Bonds 1

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 0

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 2.82

logP 3.9598

PSA 17.58

MR 78.8517

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 169.53414

PM7_Total_Energy_ev -2682.01762

PM7_Electronic_Energy_ev -18920.23377

PM7_Dipole_Debye 12.23242

PM7_Point_Group C1

PM7_HOMO_Energy_ev -11.683

PM7_LUMO_Energy_ev -4.371

PM7_COSMO_Area_square_ang 273.79

PM7_COSMO_Volue_cubic_ang 296.55

PM7_Electron_Affinity_ev 4.371

PM7_Ionization_Energy_ev 11.683

PM7_Energy_Gap_ev 7.312

PM7_Global_Hardness_ev 3.656

PM7_Global_Softness_ev 0.2735229759299781

PM7_Chemical_Potential_ev -8.027

PM7_Electronigativity_ev 8.027

PM7_Back_Donation_Energy_ev -0.914

PM7_Electrophilicity_ev 8.811915891684901

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

SMILES c1cc2c(cc1C)cc(o2)C3=C[NH+]4CCC3CC4

Canonical_SMILES Cc1ccc2c(c1)cc(o2)C1=C[NH+]2CC[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/p+1/fC16H18NO/h17H/q+1

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/p+1

AuxInfo 1/1/N:16,1,2,11,12,13,14,3,4,9,6,15,5,10,7,8,17,18/E:(4,5)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/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;s17;/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;-.7521,2.6473,0;

Duplicates CHEMBL109565_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109565_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109565_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109565_p7.sdf

Formula	C₁₆H₁₈NO
MW	240.32
InChIKey	PKQJAHUVAHVQSO-POKLFGKMNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	36
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	39
Rotat_Bonds	1
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	0
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	2.82
logP	3.9598
PSA	17.58
MR	78.8517
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	169.53414
PM7_Total_Energy_ev	-2682.01762
PM7_Electronic_Energy_ev	-18920.23377
PM7_Dipole_Debye	12.23242
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-11.683
PM7_LUMO_Energy_ev	-4.371
PM7_COSMO_Area_square_ang	273.79
PM7_COSMO_Volue_cubic_ang	296.55
PM7_Electron_Affinity_ev	4.371
PM7_Ionization_Energy_ev	11.683
PM7_Energy_Gap_ev	7.312
PM7_Global_Hardness_ev	3.656
PM7_Global_Softness_ev	0.2735229759299781
PM7_Chemical_Potential_ev	-8.027
PM7_Electronigativity_ev	8.027
PM7_Back_Donation_Energy_ev	-0.914
PM7_Electrophilicity_ev	8.811915891684901
OPENEYE_Name	3-(5-methylbenzofuran-2-yl)-1-azoniabicyclo[2.2.2]oct-2-ene
SMILES	c1cc2c(cc1C)cc(o2)C3=C[NH+]4CCC3CC4
Canonical_SMILES	Cc1ccc2c(c1)cc(o2)C1=C[NH+]2CC[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/p+1/fC16H18NO/h17H/q+1
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/p+1
AuxInfo	1/1/N:16,1,2,11,12,13,14,3,4,9,6,15,5,10,7,8,17,18/E:(4,5)(6,7)/F:m/E:m/rA:36nCCCCCCCCCCCCCCCCN+OHHHHHHHHHHHHHHHHHH/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;s17;/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;-.7521,2.6473,0;
Duplicates	CHEMBL109565_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109565_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109565_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109500-0000109749/CHEMBL109565_p7.sdf