CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL109349_p7 (10034)

Formula C₁₅H₁₅BrNO

MW 305.19

InChIKey PTBANFXYQIIDAF-KVXLJMNUNA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 33

Number_Heavy_Atoms 18

Number_Rings 4

Number_Bonds 36

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 3.32

logP 4.4139

PSA 17.58

MR 81.5857

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 185.38046

PM7_Total_Energy_ev -2740.70056

PM7_Electronic_Energy_ev -18747.4364

PM7_Dipole_Debye 21.13293

PM7_Point_Group Cs

PM7_HOMO_Energy_ev -11.655

PM7_LUMO_Energy_ev -4.572

PM7_COSMO_Area_square_ang 279.85

PM7_COSMO_Volue_cubic_ang 307.15

PM7_Electron_Affinity_ev 4.572

PM7_Ionization_Energy_ev 11.655

PM7_Energy_Gap_ev 7.083

PM7_Global_Hardness_ev 3.5415

PM7_Global_Softness_ev 0.2823662289990117

PM7_Chemical_Potential_ev -8.1135

PM7_Electronigativity_ev 8.1135

PM7_Back_Donation_Energy_ev -0.885375

PM7_Electrophilicity_ev 9.293926620076238

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

SMILES c1cc(cc2c1oc(c2)C3=C[NH+]4CCC3CC4)Br

Canonical_SMILES Brc1ccc2c(c1)cc(o2)C1=C[NH+]2CC[C@H]1CC2

InChI 1/C15H14BrNO/c16-12-1-2-14-11(7-12)8-15(18-14)13-9-17-5-3-10(13)4-6-17/h1-2,7-10H,3-6H2/p+1/fC15H15BrNO/h17H/q+1

InChI_3D 1S/C15H14BrNO/c16-12-1-2-14-11(7-12)8-15(18-14)13-9-17-5-3-10(13)4-6-17/h1-2,7-10H,3-6H2/p+1

AuxInfo 1/1/N:2,1,11,12,13,14,3,4,9,15,5,7,10,6,8,18,16,17/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCN+OBrHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;d4;;s8d9;;;s11;s12;s10s11s12;s9s13s14;s6s8;s7;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:3.3515,-2.6759,0;4.3529,-2.5817,0;4.2005,-.8523,0;2.4671,-.2497,0;3.2041,-.9361,0;2.779,-1.8491,0;4.7774,-1.6699,0;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;-.7521,2.1473,0;1.7794,-1.7268,0;5.7734,-1.5807,0;3.1405,-3.1292,0;4.6411,-2.9903,0;4.4118,-.3991,0;2.5278,.2466,0;.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;-.7521,2.6473,0;

Duplicates CHEMBL109349_p7

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109349_p7.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109349_p7.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109349_p7.sdf

Formula	C₁₅H₁₅BrNO
MW	305.19
InChIKey	PTBANFXYQIIDAF-KVXLJMNUNA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	33
Number_Heavy_Atoms	18
Number_Rings	4
Number_Bonds	36
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	3.32
logP	4.4139
PSA	17.58
MR	81.5857
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	185.38046
PM7_Total_Energy_ev	-2740.70056
PM7_Electronic_Energy_ev	-18747.4364
PM7_Dipole_Debye	21.13293
PM7_Point_Group	Cs
PM7_HOMO_Energy_ev	-11.655
PM7_LUMO_Energy_ev	-4.572
PM7_COSMO_Area_square_ang	279.85
PM7_COSMO_Volue_cubic_ang	307.15
PM7_Electron_Affinity_ev	4.572
PM7_Ionization_Energy_ev	11.655
PM7_Energy_Gap_ev	7.083
PM7_Global_Hardness_ev	3.5415
PM7_Global_Softness_ev	0.2823662289990117
PM7_Chemical_Potential_ev	-8.1135
PM7_Electronigativity_ev	8.1135
PM7_Back_Donation_Energy_ev	-0.885375
PM7_Electrophilicity_ev	9.293926620076238
OPENEYE_Name	3-(5-bromobenzofuran-2-yl)-1-azoniabicyclo[2.2.2]oct-2-ene
SMILES	c1cc(cc2c1oc(c2)C3=C[NH+]4CCC3CC4)Br
Canonical_SMILES	Brc1ccc2c(c1)cc(o2)C1=C[NH+]2CC[C@H]1CC2
InChI	1/C15H14BrNO/c16-12-1-2-14-11(7-12)8-15(18-14)13-9-17-5-3-10(13)4-6-17/h1-2,7-10H,3-6H2/p+1/fC15H15BrNO/h17H/q+1
InChI_3D	1S/C15H14BrNO/c16-12-1-2-14-11(7-12)8-15(18-14)13-9-17-5-3-10(13)4-6-17/h1-2,7-10H,3-6H2/p+1
AuxInfo	1/1/N:2,1,11,12,13,14,3,4,9,15,5,7,10,6,8,18,16,17/E:(3,4)(5,6)/F:m/E:m/rA:33nCCCCCCCCCCCCCCCN+OBrHHHHHHHHHHHHHHH/rB:d1;;;s3s4;s1d5;s2d3;d4;;s8d9;;;s11;s12;s10s11s12;s9s13s14;s6s8;s7;s1;s2;s3;s4;s9;s11;s11;s12;s12;s13;s13;s14;s14;s15;s16;/rC:3.3515,-2.6759,0;4.3529,-2.5817,0;4.2005,-.8523,0;2.4671,-.2497,0;3.2041,-.9361,0;2.779,-1.8491,0;4.7774,-1.6699,0;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;-.7521,2.1473,0;1.7794,-1.7268,0;5.7734,-1.5807,0;3.1405,-3.1292,0;4.6411,-2.9903,0;4.4118,-.3991,0;2.5278,.2466,0;.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;-.7521,2.6473,0;
Duplicates	CHEMBL109349_p7
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109349_p7.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109349_p7.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000109250-0000109499/CHEMBL109349_p7.sdf