CompChem-Database: compound details

CompChem-Database: details for selected entry

CHEMBL110690_p0 (11564)

Formula C₂₁H₁₉NO

MW 301.39

InChIKey HTKBZSOYVFEBSC-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 42

Number_Heavy_Atoms 23

Number_Rings 5

Number_Bonds 46

Rotat_Bonds 2

Unbranched_Chain 0

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 4.38

logP 5.1042

PSA 16.38

MR 98.359

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 62.79608

PM7_Total_Energy_ev -3315.35094

PM7_Electronic_Energy_ev -25823.20506

PM7_Dipole_Debye 2.16282

PM7_Point_Group C1

PM7_HOMO_Energy_ev -8.466

PM7_LUMO_Energy_ev -0.683

PM7_COSMO_Area_square_ang 327.98

PM7_COSMO_Volue_cubic_ang 370.6

PM7_Electron_Affinity_ev 0.683

PM7_Ionization_Energy_ev 8.466

PM7_Energy_Gap_ev 7.783

PM7_Global_Hardness_ev 3.8915

PM7_Global_Softness_ev 0.2569703199280483

PM7_Chemical_Potential_ev -4.5745

PM7_Electronigativity_ev 4.5745

PM7_Back_Donation_Energy_ev -0.972875

PM7_Electrophilicity_ev 2.6886869137864577

OPENEYE_Name 3-(7-phenylbenzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene

SMILES c1ccc(cc1)c2cccc3c2oc(c3)C4=CN5CCC4CC5

Canonical_SMILES c1ccc(cc1)c1cccc2c1oc(c2)C1=CN2CC[C@H]1CC2

InChI 1/C21H19NO/c1-2-5-15(6-3-1)18-8-4-7-17-13-20(23-21(17)18)19-14-22-11-9-16(19)10-12-22/h1-8,13-14,16H,9-12H2

InChI_3D 1S/C21H19NO/c1-2-5-15(6-3-1)18-8-4-7-17-13-20(23-21(17)18)19-14-22-11-9-16(19)10-12-22/h1-8,13-14,16H,9-12H2

AuxInfo 1/0/N:1,2,3,4,6,7,5,8,17,18,19,20,9,15,11,21,10,12,16,14,13,22,23/E:(2,3)(5,6)(9,10)(11,12)/rA:42nCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5s9;d6s7;d8s11;d10s12;d9;;s14d15;;;s17;s18;s16s17s18;s15s19s20;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:2.081,-5.4051,0;1.5045,-4.5879,0;3.0774,-5.3202,0;4.7774,-1.6699,0;4.2005,-.8523,0;1.9288,-3.6766,0;3.5017,-4.4089,0;4.3529,-2.5817,0;2.4671,-.2497,0;3.2041,-.9361,0;2.9295,-3.5825,0;3.3515,-2.6759,0;2.779,-1.8491,0;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;1.87,-5.8584,0;1.0065,-4.6325,0;3.3639,-5.73,0;5.2754,-1.6253,0;4.4118,-.3991,0;1.6405,-3.2681,0;3.9999,-4.3665,0;4.6411,-2.9903,0;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;

Duplicates CHEMBL110690_p0

mol2_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110690_p0.mol2

pdbqt_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110690_p0.pdbqt

sdf_Path /CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110690_p0.sdf

Formula	C₂₁H₁₉NO
MW	301.39
InChIKey	HTKBZSOYVFEBSC-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	42
Number_Heavy_Atoms	23
Number_Rings	5
Number_Bonds	46
Rotat_Bonds	2
Unbranched_Chain	0
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	4.38
logP	5.1042
PSA	16.38
MR	98.359
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	62.79608
PM7_Total_Energy_ev	-3315.35094
PM7_Electronic_Energy_ev	-25823.20506
PM7_Dipole_Debye	2.16282
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-8.466
PM7_LUMO_Energy_ev	-0.683
PM7_COSMO_Area_square_ang	327.98
PM7_COSMO_Volue_cubic_ang	370.6
PM7_Electron_Affinity_ev	0.683
PM7_Ionization_Energy_ev	8.466
PM7_Energy_Gap_ev	7.783
PM7_Global_Hardness_ev	3.8915
PM7_Global_Softness_ev	0.2569703199280483
PM7_Chemical_Potential_ev	-4.5745
PM7_Electronigativity_ev	4.5745
PM7_Back_Donation_Energy_ev	-0.972875
PM7_Electrophilicity_ev	2.6886869137864577
OPENEYE_Name	3-(7-phenylbenzofuran-2-yl)-1-azabicyclo[2.2.2]oct-2-ene
SMILES	c1ccc(cc1)c2cccc3c2oc(c3)C4=CN5CCC4CC5
Canonical_SMILES	c1ccc(cc1)c1cccc2c1oc(c2)C1=CN2CC[C@H]1CC2
InChI	1/C21H19NO/c1-2-5-15(6-3-1)18-8-4-7-17-13-20(23-21(17)18)19-14-22-11-9-16(19)10-12-22/h1-8,13-14,16H,9-12H2
InChI_3D	1S/C21H19NO/c1-2-5-15(6-3-1)18-8-4-7-17-13-20(23-21(17)18)19-14-22-11-9-16(19)10-12-22/h1-8,13-14,16H,9-12H2
AuxInfo	1/0/N:1,2,3,4,6,7,5,8,17,18,19,20,9,15,11,21,10,12,16,14,13,22,23/E:(2,3)(5,6)(9,10)(11,12)/rA:42nCCCCCCCCCCCCCCCCCCCCCNOHHHHHHHHHHHHHHHHHHH/rB:d1;s1;;d4;s2;d3;s4;;s5s9;d6s7;d8s11;d10s12;d9;;s14d15;;;s17;s18;s16s17s18;s15s19s20;s13s14;s1;s2;s3;s4;s5;s6;s7;s8;s9;s15;s17;s17;s18;s18;s19;s19;s20;s20;s21;/rC:2.081,-5.4051,0;1.5045,-4.5879,0;3.0774,-5.3202,0;4.7774,-1.6699,0;4.2005,-.8523,0;1.9288,-3.6766,0;3.5017,-4.4089,0;4.3529,-2.5817,0;2.4671,-.2497,0;3.2041,-.9361,0;2.9295,-3.5825,0;3.3515,-2.6759,0;2.779,-1.8491,0;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;1.87,-5.8584,0;1.0065,-4.6325,0;3.3639,-5.73,0;5.2754,-1.6253,0;4.4118,-.3991,0;1.6405,-3.2681,0;3.9999,-4.3665,0;4.6411,-2.9903,0;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;
Duplicates	CHEMBL110690_p0
mol2_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110690_p0.mol2
pdbqt_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110690_p0.pdbqt
sdf_Path	/CCDB/ChEMBL/Database/Compound-0000100000-0000149999/Compound-0000110500-0000110749/CHEMBL110690_p0.sdf